API PES

Initial bayer app

Show Pack Classification

Adjusted docker compose to bayer specifics

Adjusted Dockerfile for Bayer

Adding secret flags to group, add secret pools to packages

Adjusted View for Package creation

Prep configs, added Package Create Modal

wip

More on PES

wip

wip

.dockerignore

@@ -0,0 +1,93 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# uv / virtual environments
+.venv/
+venv/
+env/
+ENV/
+
+# uv cache
+.uv/
+uv.lock.bak
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Test / coverage
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache/
+pytest_cache/
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+
+# Type checkers
+.mypy_cache/
+.pyre/
+.pytype/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# Environment variables
+.env
+.env.*
+*.env
+
+# IDEs / editors
+.vscode/
+.idea/
+*.swp
+*.swo
+*~
+
+# OS files
+.DS_Store
+Thumbs.db
+
+# Git
+.git/
+.gitignore
+.gitea/
+
+# Docker
+Dockerfile
+docker-compose.yml
+docker-compose.yaml
+
+# Logs
+*.log
+
+# Temporary files
+tmp/
+temp/
+
+# Frontend stuff
+node_modules/

.env.prod.example

@@ -3,10 +3,20 @@ EP_DATA_DIR=
 ALLOWED_HOSTS=
 DEBUG=
 LOG_LEVEL=
+MODEL_BUILDING_ENABLED=
+APPLICABILITY_DOMAIN_ENABLED=
 ENVIFORMER_PRESENT=
-FLAG_CELERY_PRESENT=
-SERVER_URL=
+ENVIFORMER_DEVICE=
 PLUGINS_ENABLED=
+SERVER_URL=
+SERVER_PATH=
+ADMIN_APPROVAL_REQUIRED=
+REGISTRATION_MANDATORY=
+LOG_DIR=
+# Celery
+FLAG_CELERY_PRESENT=
+CELERY_BROKER_URL=
+CELERY_RESULT_BACKEND=
 # DB
 POSTGRES_SERVICE_NAME=
 POSTGRES_DB=
@@ -16,5 +26,30 @@ POSTGRES_PORT=
 # MAIL
 EMAIL_HOST_USER=
 EMAIL_HOST_PASSWORD=
-# MATOMO
-MATOMO_SITE_ID
+DEFAULT_FROM_EMAIL=
+SERVER_EMAIL=
+# SENTRY
+SENTRY_ENABLED=
+SENTRY_DSN=
+SENTRY_ENVIRONMENT=
+# MS ENTRA
+MS_ENTRA_ENABLED=
+MS_CLIENT_ID=
+MS_CLIENT_SECRET=
+MS_TENANT_ID=
+MS_REDIRECT_URI=
+MS_SCOPES=
+# Tenant
+TENANT=
+EPDB_PACKAGE_MODEL=
+# Captcha
+CAP_ENABLED=
+CAP_API_BASE=
+CAP_SITE_KEY=
+CAP_SECRET_KEY=
+# QUARKUS (JAVA)
+ENVIRULE_ENABLED=
+FINGERPRINT_URL=
+# Biotransformer
+BIOTRANSFORMER_ENABLED=
+BIOTRANSFORMER_URL=

.gitea/actions/setup-envipy/action.yaml

@@ -48,11 +48,6 @@ runs:
       shell: bash
       run: |
         uv run python scripts/pnpm_wrapper.py install
-        cat << 'EOF' > pnpm-workspace.yaml
-        onlyBuiltDependencies:
-          - '@parcel/watcher'
-          - '@tailwindcss/oxide'
-        EOF
         uv run python scripts/pnpm_wrapper.py run build
 
     - name: Wait for Postgres

.pre-commit-config.yaml

@@ -5,10 +5,12 @@ repos:
     rev: v3.2.0
     hooks:
       - id: trailing-whitespace
+        exclude: epiuclid/schemas/
       - id: end-of-file-fixer
+        exclude: epiuclid/schemas/
       - id: check-yaml
       - id: check-added-large-files
-        exclude: ^static/images/
+        exclude: ^static/images/|^epiuclid/schemas/|^fixtures/
 
   - repo: https://github.com/astral-sh/ruff-pre-commit
     rev: v0.13.3

Dockerfile

@@ -0,0 +1,100 @@
+FROM python:3.12-slim AS builder
+
+ENV PYTHONDONTWRITEBYTECODE=1 \
+    PYTHONUNBUFFERED=1 \
+    UV_LINK_MODE=copy
+
+WORKDIR /app
+
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    build-essential \
+    libpq-dev \
+    curl \
+    openssh-client \
+    git \
+    nodejs \
+    npm \
+    && rm -rf /var/lib/apt/lists/*
+
+# Install pnpm
+RUN npm install -g pnpm
+
+RUN curl -LsSf https://astral.sh/uv/install.sh | sh
+ENV PATH="/root/.local/bin:${PATH}"
+
+# Install dependencies first (cached layer — only invalidated when lockfile changes)
+COPY pyproject.toml uv.lock ./
+
+# Add key from git.envipath.com to known_hosts
+RUN mkdir -p -m 0700 /root/.ssh \
+    && ssh-keyscan git.envipath.com >> /root/.ssh/known_hosts
+
+# We'll need access to private repos, let docker make use of host ssh agent and use it like:
+# docker build --ssh default -t envipath/envipy-bayer:1.0 .
+RUN --mount=type=ssh \
+    uv sync --locked --extra ms-login --extra pepper-plugin
+
+# Now copy source and do a final sync to install the project itself
+# Ensure .dockerignore is reasonable
+COPY bb4g bb4g
+COPY biotransformer biotransformer
+COPY bayer bayer
+COPY bridge bridge
+COPY envipath envipath
+COPY epapi epapi
+COPY epauth epauth
+COPY epdb epdb
+COPY epiuclid epiuclid
+COPY fixtures fixtures
+COPY migration migration
+COPY pepper pepper
+COPY scripts scripts
+COPY static static
+COPY templates templates
+COPY tests tests
+COPY utilities utilities
+COPY manage.py .
+
+# Install frontend deps
+COPY package.json pnpm-lock.yaml pnpm-workspace.yaml ./
+
+# Build frontend assets
+RUN uv run python scripts/pnpm_wrapper.py install
+RUN uv run python scripts/pnpm_wrapper.py run build
+
+FROM python:3.12-slim AS production
+
+ENV PYTHONDONTWRITEBYTECODE=1 \
+    PYTHONUNBUFFERED=1 \
+    PATH="/app/.venv/bin:$PATH"
+
+WORKDIR /app
+
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    libpq5 \
+    libxrender1 \
+    libxext6 \
+    libfontconfig1 \
+    nano \
+    && rm -rf /var/lib/apt/lists/*
+
+RUN useradd -ms /bin/bash django
+
+# Create directories in /opt and set ownership
+RUN mkdir -p /opt/enviPy \
+    && mkdir -p /opt/enviPy/celery \
+    && mkdir -p /opt/enviPy/log \
+    && mkdir -p /opt/enviPy/models \
+    && mkdir -p /opt/enviPy/plugins \
+    && mkdir -p /opt/enviPy/static \
+    && chown -R django:django /opt/enviPy
+
+COPY --from=builder --chown=django:django /app /app
+
+RUN touch /app/.env && chown -R django:django /app/.env
+
+USER django
+
+EXPOSE 8000
+
+CMD ["gunicorn", "envipath.wsgi:application", "--bind", "0.0.0.0:8000", "--workers", "3"]

README.md

@@ -8,13 +8,12 @@ These instructions will guide you through setting up the project for local devel
 
 - Python 3.11 or later
 - [uv](https://github.com/astral-sh/uv) - Python package manager
-- **Docker and Docker Compose** - Required for running PostgreSQL database
+- **Docker and Docker Compose** - Required for running PostgreSQL database and Redis (for async Celery tasks)
 - Git
 - Make
 
 > **Note:** This application requires PostgreSQL (uses `ArrayField`). Docker is the easiest way to run PostgreSQL locally.
 
-
 ### 1. Install Dependencies
 
 This project uses `uv` to manage dependencies and `poe-the-poet` for task running. First, [install `uv` if you don't have it yet](https://docs.astral.sh/uv/guides/install-python/).
@@ -79,25 +78,48 @@ uv run poe bootstrap     # Bootstrap data only
 uv run poe shell         # Open the Django shell
 uv run poe build         # Build frontend assets and collect static files
 uv run poe clean         # Remove database volumes (WARNING: destroys all data)
+uv run poe celery        # Start Celery worker for async task processing
+uv run poe celery-dev    # Start database and Celery worker
 ```
 
+### 4. Async Celery Setup (Optional)
+
+By default, Celery tasks run synchronously (`CELERY_TASK_ALWAYS_EAGER = True`), which means prediction tasks block the HTTP request until completion. To enable asynchronous task processing with live status updates on pathway pages:
+
+1. **Set the Celery flag in your `.env` file:**
+
+   ```bash
+   FLAG_CELERY_PRESENT=True
+   ```
+
+2. **Start Redis and Celery worker:**
+
+   ```bash
+   uv run poe celery-dev
+   ```
+
+3. **Start the development server** (in another terminal):
+   ```bash
+   uv run poe dev
+   ```
+
 ### Troubleshooting
 
-*   **Docker Connection Error:** If you see an error like `open //./pipe/dockerDesktopLinuxEngine: The system cannot find the file specified` (on Windows), it likely means your Docker Desktop application is not running. Please start Docker Desktop and try the command again.
+- **Docker Connection Error:** If you see an error like `open //./pipe/dockerDesktopLinuxEngine: The system cannot find the file specified` (on Windows), it likely means your Docker Desktop application is not running. Please start Docker Desktop and try the command again.
 
-*   **SSH Keys for Git Dependencies:** Some dependencies are installed from private git repositories and require SSH authentication. Ensure your SSH keys are configured correctly for Git.
-    *   For a general guide, see [GitHub's official documentation](https://docs.github.com/en/authentication/connecting-to-github-with-ssh/generating-a-new-ssh-key-and-adding-it-to-the-ssh-agent).
-    *   **Windows Users:** If `uv sync` hangs while fetching git dependencies, you may need to explicitly configure Git to use the Windows OpenSSH client and use the `ssh-agent` to manage your key's passphrase.
+- **SSH Keys for Git Dependencies:** Some dependencies are installed from private git repositories and require SSH authentication. Ensure your SSH keys are configured correctly for Git.
+  - For a general guide, see [GitHub's official documentation](https://docs.github.com/en/authentication/connecting-to-github-with-ssh/generating-a-new-ssh-key-and-adding-it-to-the-ssh-agent).
+  - **Windows Users:** If `uv sync` hangs while fetching git dependencies, you may need to explicitly configure Git to use the Windows OpenSSH client and use the `ssh-agent` to manage your key's passphrase.
+    1.  **Point Git to the correct SSH executable:**
+        ```powershell
+        git config --global core.sshCommand "C:/Windows/System32/OpenSSH/ssh.exe"
+        ```
+    2.  **Enable and use the SSH agent:**
 
-        1.  **Point Git to the correct SSH executable:**
-            ```powershell
-            git config --global core.sshCommand "C:/Windows/System32/OpenSSH/ssh.exe"
-            ```
-        2.  **Enable and use the SSH agent:**
-            ```powershell
-            # Run these commands in an administrator PowerShell
-            Get-Service ssh-agent | Set-Service -StartupType Automatic -PassThru | Start-Service
+        ```powershell
+        # Run these commands in an administrator PowerShell
+        Get-Service ssh-agent | Set-Service -StartupType Automatic -PassThru | Start-Service
 
-            # Add your key to the agent. It will prompt for the passphrase once.
-            ssh-add
-            ```
+        # Add your key to the agent. It will prompt for the passphrase once.
+        ssh-add
+        ```

bayer/admin.py

@@ -0,0 +1,19 @@
+from django.contrib import admin
+
+# Register your models here.
+from .models import (
+    PESCompound,
+    PESStructure
+)
+
+
+class PESCompoundAdmin(admin.ModelAdmin):
+    pass
+
+
+class PESStructureAdmin(admin.ModelAdmin):
+    pass
+
+
+admin.site.register(PESCompound, PESCompoundAdmin)
+admin.site.register(PESStructure, PESStructureAdmin)

bayer/apps.py

@@ -0,0 +1,6 @@
+from django.apps import AppConfig
+
+
+class BayerConfig(AppConfig):
+    default_auto_field = 'django.db.models.BigAutoField'
+    name = 'bayer'

bayer/epdb_hooks.py

@@ -0,0 +1,39 @@
+import logging
+
+from epdb.template_registry import register_template
+
+logger = logging.getLogger(__name__)
+
+# PES Create
+register_template(
+    "epdb.actions.collections.compound",
+    "actions/collections/new_pes.html",
+)
+register_template(
+    "modals.collections.compound",
+    "modals/collections/new_pes_modal.html",
+)
+register_template(
+    "epdb.actions.objects.pathway.add",
+    "actions/objects/pathway_add_pes.html",
+)
+register_template(
+    "epdb.modals.objects.pathway.add",
+    "modals/objects/add_pathway_pes_node_modal.html"
+)
+
+# PES Viz
+register_template(
+    "epdb.objects.compound.viz",
+    "objects/compound_viz.html",
+)
+
+register_template(
+    "epdb.objects.compound_structure.viz",
+    "objects/compound_structure_viz.html",
+)
+
+register_template(
+    "epdb.objects.node.viz",
+    "objects/node_viz.html",
+)

bayer/migrations/0001_initial.py

@@ -0,0 +1,35 @@
+# Generated by Django 5.2.7 on 2026-03-06 10:51
+
+import django.utils.timezone
+import model_utils.fields
+import uuid
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    initial = True
+
+    dependencies = [
+    ]
+
+    operations = [
+        migrations.CreateModel(
+            name='Package',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('name', models.TextField(default='no name', verbose_name='Name')),
+                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('reviewed', models.BooleanField(default=False, verbose_name='Reviewstatus')),
+                ('classification_level', models.IntegerField(choices=[(0, 'Internal'), (10, 'Restricted'), (20, 'Secret')], default=10)),
+            ],
+            options={
+                'db_table': 'epdb_package',
+            },
+        ),
+    ]

bayer/migrations/0002_initial.py

@@ -0,0 +1,22 @@
+# Generated by Django 5.2.7 on 2026-03-06 10:51
+
+import django.db.models.deletion
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    initial = True
+
+    dependencies = [
+        ('bayer', '0001_initial'),
+        ('epdb', '0019_remove_scenario_additional_information_and_more'),
+    ]
+
+    operations = [
+        migrations.AddField(
+            model_name='package',
+            name='license',
+            field=models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.license', verbose_name='License'),
+        ),
+    ]

bayer/migrations/0003_pescompound_pesstructure_package_data_pool.py

@@ -0,0 +1,41 @@
+# Generated by Django 6.0.3 on 2026-04-17 21:22
+
+import django.db.models.deletion
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+
+    dependencies = [
+        ('bayer', '0002_initial'),
+        ('epdb', '0023_alter_compoundstructure_options_and_more'),
+    ]
+
+    operations = [
+        migrations.CreateModel(
+            name='PESCompound',
+            fields=[
+                ('compound_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.compound')),
+            ],
+            options={
+                'abstract': False,
+            },
+            bases=('epdb.compound',),
+        ),
+        migrations.CreateModel(
+            name='PESStructure',
+            fields=[
+                ('compoundstructure_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.compoundstructure')),
+                ('pes_link', models.URLField(verbose_name='PES Link')),
+            ],
+            options={
+                'abstract': False,
+            },
+            bases=('epdb.compoundstructure',),
+        ),
+        migrations.AddField(
+            model_name='package',
+            name='data_pool',
+            field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.group', verbose_name='Data pool'),
+        ),
+    ]

bayer/models.py

@@ -0,0 +1,236 @@
+from typing import List
+import urllib.parse
+import nh3
+from django.conf import settings as s
+from django.db import models, transaction
+from django.db.models import QuerySet
+from django.urls import reverse
+
+from epdb.models import (
+    EnviPathModel,
+    Compound,
+    CompoundStructure,
+    ParallelRule,
+    SequentialRule,
+    SimpleAmbitRule,
+    SimpleRDKitRule,
+)
+from utilities.chem import FormatConverter
+
+
+class Package(EnviPathModel):
+    reviewed = models.BooleanField(verbose_name="Reviewstatus", default=False)
+    license = models.ForeignKey(
+        "epdb.License", on_delete=models.SET_NULL, blank=True, null=True, verbose_name="License"
+    )
+
+    class Classification(models.IntegerChoices):
+        INTERNAL = 0, "Internal"
+        RESTRICTED = 10 , "Restricted"
+        SECRET = 20, "Secret"
+
+    classification_level = models.IntegerField(
+        choices=Classification,
+        default=Classification.RESTRICTED,
+    )
+
+    data_pool = models.ForeignKey("epdb.Group", on_delete=models.SET_NULL, blank=True, null=True,
+                                  verbose_name="Data pool", default=None)
+
+    def delete(self, *args, **kwargs):
+        # explicitly handle related Rules
+        for r in self.rules.all():
+            r.delete()
+        super().delete(*args, **kwargs)
+
+    def __str__(self):
+        return f"{self.name} (pk={self.pk})"
+
+    @property
+    def compounds(self) -> QuerySet:
+        return self.compound_set.all()
+
+    @property
+    def rules(self) -> QuerySet:
+        return self.rule_set.all()
+
+    @property
+    def reactions(self) -> QuerySet:
+        return self.reaction_set.all()
+
+    @property
+    def pathways(self) -> QuerySet:
+        return self.pathway_set.all()
+
+    @property
+    def scenarios(self) -> QuerySet:
+        return self.scenario_set.all()
+
+    @property
+    def models(self) -> QuerySet:
+        return self.epmodel_set.all()
+
+    def _url(self):
+        return "{}/package/{}".format(s.SERVER_URL, self.uuid)
+
+    def get_applicable_rules(self) -> List["Rule"]:
+        """
+        Returns a ordered set of rules where the following applies:
+        1. All Composite will be added to result
+        2. All SimpleRules will be added if theres no CompositeRule present using the SimpleRule
+        Ordering is based on "url" field.
+        """
+        rules = []
+        rule_qs = self.rules
+
+        reflected_simple_rules = set()
+
+        for r in rule_qs:
+            if isinstance(r, ParallelRule) or isinstance(r, SequentialRule):
+                rules.append(r)
+                for sr in r.simple_rules.all():
+                    reflected_simple_rules.add(sr)
+
+        for r in rule_qs:
+            if isinstance(r, SimpleAmbitRule) or isinstance(r, SimpleRDKitRule):
+                if r not in reflected_simple_rules:
+                    rules.append(r)
+
+        rules = sorted(rules, key=lambda x: x.url)
+        return rules
+
+    class Meta:
+        db_table = "epdb_package"
+
+
+class PESCompound(Compound):
+
+    @staticmethod
+    @transaction.atomic
+    def create(
+        package: "Package", pes_data: dict, name: str = None, description: str = None, *args, **kwargs
+    ) -> "Compound":
+
+        pes_url = pes_data["pes_url"]
+
+        # Check if we find a direct match for a given pes_link
+        if PESStructure.objects.filter(pes_link=pes_url, compound__package=package).exists():
+            # Due to normalization we might end up in having multiple structures
+            # All of them point to the same compound -> pick any
+            return PESStructure.objects.filter(pes_link=pes_url, compound__package=package).first().compound
+
+        # Generate Compound
+        c = PESCompound()
+        c.package = package
+
+        if name is not None:
+            # Clean for potential XSS
+            name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        if name is None or name == "":
+            name = f"Compound {Compound.objects.filter(package=package).count() + 1}"
+
+        c.name = name
+
+        # We have a default here only set the value if it carries some payload
+        if description is not None and description.strip() != "":
+            c.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        c.save()
+
+        molfile = pes_data.get("representativeStructures", [{}])[0].get("ctab")
+
+        if molfile is None:
+            raise ValueError("PES data does not contain a valid mol file!")
+
+        smiles = FormatConverter.to_smiles(FormatConverter.from_molfile(molfile))
+
+        standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
+
+        is_standardized = standardized_smiles == smiles
+
+        if not is_standardized:
+            _ = PESStructure.create(
+                c,
+                pes_url,
+                molfile,
+                standardized_smiles,
+                name="Normalized structure of {}".format(name),
+                description="{} (in its normalized form)".format(description),
+                normalized_structure=True,
+            )
+
+
+        cs = PESStructure.create(
+            c,
+            pes_url,
+            molfile,
+            smiles,
+            name=name,
+            description=description,
+            normalized_structure=is_standardized
+        )
+
+        c.default_structure = cs
+        c.save()
+
+        return c
+
+
+class PESStructure(CompoundStructure):
+    pes_link = models.URLField(blank=False, null=False, verbose_name="PES Link")
+
+    @staticmethod
+    @transaction.atomic
+    def create(
+            compound: Compound,
+            pes_link: str,
+            mol_file: str,
+            smiles: str,
+            name: str = None,
+            description: str = None,
+            *args,
+            **kwargs
+    ):
+        if compound.pk is None:
+            raise ValueError("Unpersisted Compound! Persist compound first!")
+
+        cs = PESStructure()
+        # Clean for potential XSS
+        if name is not None:
+            cs.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        if description is not None:
+            cs.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        cs.smiles = smiles
+        cs.mol_file = mol_file
+        cs.pes_link = pes_link
+        cs.compound = compound
+
+        if "normalized_structure" in kwargs:
+            cs.normalized_structure = kwargs["normalized_structure"]
+
+        cs.save()
+
+        return cs
+
+    @transaction.atomic
+    def add_structure(
+        self,
+        smiles: str,
+        name: str = None,
+        description: str = None,
+        default_structure: bool = False,
+        *args,
+        **kwargs,
+    ) -> "CompoundStructure":
+        raise ValueError("Not supported!")
+
+    def d3_json(self):
+        return {
+            "is_pes": True,
+            "pes_link": self.pes_link,
+            # Will overwrite image from Node
+            "image": f"{reverse("depict_pes")}?pesLink={urllib.parse.quote(self.pes_link)}"
+        }

bayer/templates/actions/collections/new_pes.html

@@ -0,0 +1,9 @@
+{% if meta.can_edit %}
+    <button
+      type="button"
+      class="btn btn-primary btn-sm"
+      onclick="document.getElementById('new_pes_modal').showModal(); return false;"
+    >
+      New PES
+    </button>
+{% endif %}

bayer/templates/actions/objects/pathway_add_pes.html

@@ -0,0 +1,8 @@
+<li>
+  <a
+    class="button"
+    onclick="document.getElementById('add_pathway_pes_node_modal').showModal(); return false;"
+  >
+    <i class="glyphicon glyphicon-plus"></i> Add PES</a
+  >
+</li>

bayer/templates/modals/collections/new_package_modal.html

@@ -0,0 +1,175 @@
+{% load static %}
+
+<dialog
+  id="new_package_modal"
+  class="modal"
+  x-data="{
+    isSubmitting: false,
+    packageClassification: null,
+
+    reset() {
+      this.isSubmitting = false;
+      this.packageClassification = null;
+    },
+
+    setFormData(data) {
+      this.formData = data;
+    },
+
+    get isSecret() {
+      return this.packageClassification === '20';
+    },
+
+    submit(formId) {
+      const form = document.getElementById(formId);
+
+      // Remove previously injected inputs
+      form.querySelectorAll('.dynamic-param').forEach(el => el.remove());
+
+      // Add values from dynamic form into the html form
+      if (this.formData) {
+        Object.entries(this.formData).forEach(([key, value]) => {
+          const input = document.createElement('input');
+          input.type = 'hidden';
+          input.name = key;
+          input.value = value;
+          input.classList.add('dynamic-param');
+
+          form.appendChild(input);
+        });
+      }
+
+      if (form && form.checkValidity()) {
+        this.isSubmitting = true;
+        form.submit();
+      } else if (form) {
+        form.reportValidity();
+      }
+    }
+
+  }"
+  @close="reset()"
+>
+  <div class="modal-box max-w-3xl">
+    <!-- Header -->
+    <h3 class="text-lg font-bold">New Package</h3>
+
+    <!-- Close button (X) -->
+    <form method="dialog">
+      <button
+        class="btn btn-sm btn-circle btn-ghost absolute top-2 right-2"
+        :disabled="isSubmitting"
+      >
+        ✕
+      </button>
+    </form>
+
+    <!-- Body -->
+    <div class="py-4">
+     <form
+        id="new_package_form"
+        accept-charset="UTF-8"
+        action=""
+        method="post"
+      >
+       {% csrf_token %}
+
+       <!-- Name -->
+        <div class="form-control mb-3">
+          <label class="label" for="package-name">
+            <span class="label-text">Name</span>
+          </label>
+          <input
+            id="package-name"
+            class="input input-bordered w-full"
+            name="package-name"
+            placeholder="Name"
+            required
+          />
+        </div>
+
+       <!-- Description -->
+        <div class="form-control mb-3">
+          <label class="label" for="package-description">
+            <span class="label-text">Description</span>
+          </label>
+          <input
+            id="package-description"
+            type="text"
+            class="input input-bordered w-full"
+            placeholder="Description..."
+            name="package-description"
+          />
+        </div>
+
+       <!-- Classification Level -->
+        <div class="form-control mb-3">
+          <label class="label" for="package-classification">
+            <span class="label-text">Package Classification</span>
+          </label>
+          <select
+            id="package-classification"
+            name="package-classification"
+            class="select select-bordered w-full"
+            x-model="packageClassification"
+            required
+          >
+            <option value="null" disabled selected>Select Classification</option>
+            <option value="0">Internal</option>
+            <option value="10">Restricted</option>
+            <option value="20">Secret</option>
+          </select>
+        </div>
+
+       <!-- Secret Groups -->
+        <div class="form-control mb-3" x-show="isSecret" x-cloak>
+          <label class="label" for="package-data-pool">
+            <span class="label-text">Data Pool for SECRET Package</span>
+          </label>
+          <p>Only users with this role can be granted access to this package</p>
+          <select
+            id="package-data-pool"
+            name="package-data-pool"
+            class="select select-bordered w-full"
+          >
+            <option value="" disabled selected>Select Data Pool</option>
+              {% for obj in meta.secret_groups %}
+                <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
+              {% endfor %}
+          </select>
+        </div>
+
+     </form>
+    </div>
+
+    <!-- Footer -->
+    <div class="modal-action">
+      <button
+        type="button"
+        class="btn"
+        onclick="this.closest('dialog').close()"
+        :disabled="isSubmitting"
+      >
+        Cancel
+      </button>
+      <button
+        type="button"
+        class="btn btn-primary"
+        @click="submit('new_package_form')"
+        :disabled="isSubmitting || !selectedType || loadingSchemas"
+      >
+        <span x-show="!isSubmitting">Submit</span>
+        <span
+          x-show="isSubmitting"
+          class="loading loading-spinner loading-sm"
+        ></span>
+        <span x-show="isSubmitting">Creating...</span>
+      </button>
+    </div>
+  </div>
+
+  <!-- Backdrop -->
+  <form method="dialog" class="modal-backdrop">
+    <button :disabled="isSubmitting">close</button>
+  </form>
+</dialog>

bayer/templates/modals/collections/new_pes_modal.html

@@ -0,0 +1,174 @@
+{% load static %}
+
+<dialog
+  id="new_pes_modal"
+  class="modal"
+  x-data="{
+    isSubmitting: false,
+    pesLink: null,
+    pesVizHtml: '',
+
+    reset() {
+      this.isSubmitting = false;
+    },
+
+    get isPESSet() {
+      console.log(this.pesLink);
+      return this.pesLink !== null;
+    },
+
+    updatePesViz() {
+      if (!this.isPESSet) {
+        this.pesVizHtml = '';
+        return;
+      }
+
+      const img = new Image();
+      img.src = '{% url 'depict_pes' %}?pesLink=' + encodeURIComponent(this.pesLink);
+      img.style.width = '100%';
+      img.style.height = '100%';
+      img.style.objectFit = 'cover';
+
+      img.onload = () => {
+        this.pesVizHtml = img.outerHTML;
+      };
+
+      img.onerror = () => {
+        this.pesVizHtml = `
+          <div class='alert alert-error' role='alert'>
+            <h4 class='alert-heading'>Could not render PES!</h4>
+            <p>Could not render PES - Do you have access?</p>
+          </div>`;
+      };
+    },
+
+    submit(formId) {
+      const form = document.getElementById(formId);
+
+      // Remove previously injected inputs
+      form.querySelectorAll('.dynamic-param').forEach(el => el.remove());
+
+      // Add values from dynamic form into the html form
+      if (this.formData) {
+        Object.entries(this.formData).forEach(([key, value]) => {
+          const input = document.createElement('input');
+          input.type = 'hidden';
+          input.name = key;
+          input.value = value;
+          input.classList.add('dynamic-param');
+
+          form.appendChild(input);
+        });
+      }
+
+      if (form && form.checkValidity()) {
+        this.isSubmitting = true;
+        form.submit();
+      } else if (form) {
+        form.reportValidity();
+      }
+    }
+  }"
+  @close="reset()"
+>
+  <div class="modal-box max-w-3xl">
+  <!-- Header -->
+  <h3 class="text-lg font-bold">New PES</h3>
+
+    <!-- Close button (X) -->
+    <form method="dialog">
+      <button
+        class="btn btn-sm btn-circle btn-ghost absolute top-2 right-2"
+        :disabled="isSubmitting"
+      >
+        ✕
+      </button>
+    </form>
+
+    <!-- Body -->
+    <div class="py-4">
+      <form
+        id="new-pes-modal-form"
+        accept-charset="UTF-8"
+        action="{% url 'create pes' meta.current_package.uuid %}"
+        method="post"
+      >
+        {% csrf_token %}
+
+        <div class="form-control mb-3">
+          <label class="label" for="compound-name">
+            <span class="label-text">Name</span>
+          </label>
+          <input
+            id="compound-name"
+            class="input input-bordered w-full"
+            name="compound-name"
+            placeholder="Name"
+            required
+          />
+        </div>
+
+        <div class="form-control mb-3">
+          <label class="label" for="compound-description">
+            <span class="label-text">Description</span>
+          </label>
+          <input
+            id="compound-description"
+            class="input input-bordered w-full"
+            name="compound-description"
+            placeholder="Description"
+          />
+        </div>
+
+        <div class="form-control mb-3">
+          <label class="label" for="pes-link">
+            <span class="label-text">Link to PES</span>
+          </label>
+          <input
+            id="pes-link"
+            name="pes-link"
+            type="text"
+            class="input input-bordered w-full"
+            placeholder="Link to PES e.g. https://pesregapp-test.cropkey-np.ag/entities/PES-000126"
+            x-model="pesLink"
+            @input="updatePesViz()"
+            required
+          />
+        </div>
+
+        <div id="pes-viz" class="mb-3" x-html="pesVizHtml"></div>
+
+      </form>
+    </div>
+
+    <!-- Footer -->
+    <div class="modal-action">
+      <button
+        type="button"
+        class="btn"
+        onclick="this.closest('dialog').close()"
+        :disabled="isSubmitting"
+      >
+        Close
+      </button>
+      <button
+        type="button"
+        class="btn btn-primary"
+        @click="submit('new-pes-modal-form')"
+        :disabled="isSubmitting"
+      >
+        <span x-show="!isSubmitting">Submit</span>
+        <span
+          x-show="isSubmitting"
+          class="loading loading-spinner loading-sm"
+        ></span>
+        <span x-show="isSubmitting">Creating...</span>
+      </button>
+    </div>
+  </div>
+
+  <!-- Backdrop -->
+  <form method="dialog" class="modal-backdrop">
+    <button :disabled="isSubmitting">close</button>
+  </form>
+</dialog>

bayer/templates/modals/objects/add_pathway_pes_node_modal.html

@@ -0,0 +1,174 @@
+{% load static %}
+
+<dialog
+  id="add_pathway_pes_node_modal"
+  class="modal"
+  x-data="{
+    isSubmitting: false,
+    pesLink: null,
+    pesVizHtml: '',
+
+    reset() {
+      this.isSubmitting = false;
+    },
+
+    get isPESSet() {
+      console.log(this.pesLink);
+      return this.pesLink !== null;
+    },
+
+    updatePesViz() {
+      if (!this.isPESSet) {
+        this.pesVizHtml = '';
+        return;
+      }
+
+      const img = new Image();
+      img.src = '{% url 'depict_pes' %}?pesLink=' + encodeURIComponent(this.pesLink);
+      img.style.width = '100%';
+      img.style.height = '100%';
+      img.style.objectFit = 'cover';
+
+      img.onload = () => {
+        this.pesVizHtml = img.outerHTML;
+      };
+
+      img.onerror = () => {
+        this.pesVizHtml = `
+          <div class='alert alert-error' role='alert'>
+            <h4 class='alert-heading'>Could not render PES!</h4>
+            <p>Could not render PES - Do you have access?</p>
+          </div>`;
+      };
+    },
+
+    submit(formId) {
+      const form = document.getElementById(formId);
+
+      // Remove previously injected inputs
+      form.querySelectorAll('.dynamic-param').forEach(el => el.remove());
+
+      // Add values from dynamic form into the html form
+      if (this.formData) {
+        Object.entries(this.formData).forEach(([key, value]) => {
+          const input = document.createElement('input');
+          input.type = 'hidden';
+          input.name = key;
+          input.value = value;
+          input.classList.add('dynamic-param');
+
+          form.appendChild(input);
+        });
+      }
+
+      if (form && form.checkValidity()) {
+        this.isSubmitting = true;
+        form.submit();
+      } else if (form) {
+        form.reportValidity();
+      }
+    }
+  }"
+  @close="reset()"
+>
+  <div class="modal-box max-w-3xl">
+  <!-- Header -->
+  <h3 class="text-lg font-bold">New PES</h3>
+
+    <!-- Close button (X) -->
+    <form method="dialog">
+      <button
+        class="btn btn-sm btn-circle btn-ghost absolute top-2 right-2"
+        :disabled="isSubmitting"
+      >
+        ✕
+      </button>
+    </form>
+
+    <!-- Body -->
+    <div class="py-4">
+      <form
+        id="new-pes-node-modal-form"
+        accept-charset="UTF-8"
+        action="{% url 'create pes node' current_object.package.uuid current_object.uuid  %}"
+        method="post"
+      >
+        {% csrf_token %}
+
+        <div class="form-control mb-3">
+          <label class="label" for="compound-name">
+            <span class="label-text">Name</span>
+          </label>
+          <input
+            id="compound-name"
+            class="input input-bordered w-full"
+            name="compound-name"
+            placeholder="Name"
+            required
+          />
+        </div>
+
+        <div class="form-control mb-3">
+          <label class="label" for="compound-description">
+            <span class="label-text">Description</span>
+          </label>
+          <input
+            id="compound-description"
+            class="input input-bordered w-full"
+            name="compound-description"
+            placeholder="Description"
+          />
+        </div>
+
+        <div class="form-control mb-3">
+          <label class="label" for="pes-link">
+            <span class="label-text">Link to PES</span>
+          </label>
+          <input
+            id="pes-link"
+            name="pes-link"
+            type="text"
+            class="input input-bordered w-full"
+            placeholder="Link to PES e.g. https://pesregapp-test.cropkey-np.ag/entities/PES-000126"
+            x-model="pesLink"
+            @input="updatePesViz()"
+            required
+          />
+        </div>
+
+        <div id="pes-viz" class="mb-3" x-html="pesVizHtml"></div>
+
+      </form>
+    </div>
+
+    <!-- Footer -->
+    <div class="modal-action">
+      <button
+        type="button"
+        class="btn"
+        onclick="this.closest('dialog').close()"
+        :disabled="isSubmitting"
+      >
+        Close
+      </button>
+      <button
+        type="button"
+        class="btn btn-primary"
+        @click="submit('new-pes-node-modal-form')"
+        :disabled="isSubmitting"
+      >
+        <span x-show="!isSubmitting">Submit</span>
+        <span
+          x-show="isSubmitting"
+          class="loading loading-spinner loading-sm"
+        ></span>
+        <span x-show="isSubmitting">Creating...</span>
+      </button>
+    </div>
+  </div>
+
+  <!-- Backdrop -->
+  <form method="dialog" class="modal-backdrop">
+    <button :disabled="isSubmitting">close</button>
+  </form>
+</dialog>

bayer/templates/objects/compound_structure_viz.html

@@ -0,0 +1,19 @@
+{% if compound_structure.pes_link %}
+  <!-- PES -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">Link to PES</div>
+    <div class="collapse-content">{{ compound_structure.pes_link }}</div>
+  </div>
+
+  <!-- Image Representation -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">PES Image Representation</div>
+    <div class="collapse-content">
+      <div class="flex justify-center">
+        <img src='{% url 'depict_pes' %}?pesLink={{ compound_structure.pes_link|urlencode }}'/>
+      </div>
+    </div>
+  </div>
+{% endif %}

bayer/templates/objects/compound_viz.html

@@ -0,0 +1,19 @@
+{% if compound.default_structure.pes_link %}
+  <!-- PES -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">Link to PES</div>
+    <div class="collapse-content">{{ compound.default_structure.pes_link }}</div>
+  </div>
+
+  <!-- Image Representation -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">PES Image Representation</div>
+    <div class="collapse-content">
+      <div class="flex justify-center">
+        <img src='{% url 'depict_pes' %}?pesLink={{ compound.default_structure.pes_link|urlencode }}'/>
+      </div>
+    </div>
+  </div>
+{% endif %}

bayer/templates/objects/node_viz.html

@@ -0,0 +1,19 @@
+{% if node.default_node_label.pes_link %}
+  <!-- PES -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">Link to PES</div>
+    <div class="collapse-content">{{ node.default_node_label.pes_link }}</div>
+  </div>
+
+  <!-- Image Representation -->
+  <div class="collapse-arrow bg-base-200 collapse">
+    <input type="checkbox" checked />
+    <div class="collapse-title text-xl font-medium">PES Image Representation</div>
+    <div class="collapse-content">
+      <div class="flex justify-center">
+        <img src='{% url 'depict_pes' %}?pesLink={{ node.default_node_label.pes_link|urlencode }}'/>
+      </div>
+    </div>
+  </div>
+{% endif %}

bayer/templates/objects/package.html

@@ -0,0 +1,97 @@
+{% extends "framework_modern.html" %}
+{% load static %}
+{% block content %}
+
+  {% block action_modals %}
+    {% include "modals/objects/edit_package_modal.html" %}
+    {% include "modals/objects/edit_package_permissions_modal.html" %}
+    {% include "modals/objects/publish_package_modal.html" %}
+    {% include "modals/objects/set_license_modal.html" %}
+    {% include "modals/objects/export_package_modal.html" %}
+    {% include "modals/objects/generic_delete_modal.html" %}
+  {% endblock action_modals %}
+
+  <div class="space-y-2 p-4">
+    <!-- Header Section -->
+    <div class="card bg-base-100">
+      <div class="card-body">
+        <div class="flex items-center justify-between">
+          <h2 class="card-title text-2xl">{{ package.name }} {% if meta.url_contains_package and meta.current_package.get_classification_level_display == "Restricted" %}<img src="{% static 'images/restricted_mid.png' %}" width="100">{% elif meta.url_contains_package and meta.current_package.get_classification_level_display == "Secret" %}<img src="{% static 'images/secret_mid.png' %}" width="60">{% endif %}</h2>
+          <div id="actionsButton" class="dropdown dropdown-e nd hidden">
+            <div tabindex="0" role="button" class="btn btn-ghost btn-sm">
+              <svg
+                xmlns="http://www.w3.org/2000/svg"
+                width="16"
+                height="16"
+                viewBox="0 0 24 24"
+                fill="none"
+                stroke="currentColor"
+                stroke-width="2"
+                stroke-linecap="round"
+                stroke-linejoin="round"
+                class="lucide lucide-wrench"
+              >
+                <path
+                  d="M14.7 6.3a1 1 0 0 0 0 1.4l1.6 1.6a1 1 0 0 0 1.4 0l3.77-3.77a6 6 0 0 1-7.94 7.94l-6.91 6.91a2.12 2.12 0 0 1-3-3l6.91-6.91a6 6 0 0 1 7.94-7.94l-3.76 3.76z"
+                />
+              </svg>
+              Actions
+            </div>
+            <ul
+              tabindex="-1"
+              class="dropdown-content menu bg-base-100 rounded-box z-50 w-52 p-2"
+            >
+              {% block actions %}
+                {% include "actions/objects/package.html" %}
+              {% endblock %}
+            </ul>
+          </div>
+        </div>
+        <p class="mt-2">{{ package.description|safe }}</p>
+        <ul class="menu bg-base-200 rounded-box mt-4 w-full">
+          <li>
+            <a href="{{ package.url }}/pathway" class="hover:bg-base-300"
+              >Pathways ({{ package.pathways.count }})</a
+            >
+          </li>
+          <li>
+            <a href="{{ package.url }}/rule" class="hover:bg-base-300"
+              >Rules ({{ package.rules.count }})</a
+            >
+          </li>
+          <li>
+            <a href="{{ package.url }}/compound" class="hover:bg-base-300"
+              >Compounds ({{ package.compounds.count }})</a
+            >
+          </li>
+          <li>
+            <a href="{{ package.url }}/reaction" class="hover:bg-base-300"
+              >Reactions ({{ package.reactions.count }})</a
+            >
+          </li>
+          <li>
+            <a href="{{ package.url }}/model" class="hover:bg-base-300"
+              >Models ({{ package.models.count }})</a
+            >
+          </li>
+          <li>
+            <a href="{{ package.url }}/scenario" class="hover:bg-base-300"
+              >Scenarios ({{ package.scenarios.count }})</a
+            >
+          </li>
+        </ul>
+      </div>
+    </div>
+  </div>
+
+  <script>
+    // Show actions button if there are actions
+    document.addEventListener("DOMContentLoaded", function () {
+      const actionsButton = document.getElementById("actionsButton");
+      const actionsList = actionsButton?.querySelector("ul");
+      if (actionsList && actionsList.children.length > 0) {
+        actionsButton?.classList.remove("hidden");
+      }
+    });
+  </script>
+{% endblock content %}

bayer/templates/static/login.html

@@ -0,0 +1,154 @@
+{% extends "static/login_base.html" %}
+{% load static %}
+{% block title %}enviPath - Sign In{% endblock %}
+
+{% block extra_styles %}
+  <style>
+    /* Tab styling */
+    .tab-content {
+      display: none;
+    }
+    .tab-content.active {
+      display: block;
+    }
+    input[type="radio"].tab-radio {
+      display: none;
+    }
+    .tab-label {
+      cursor: pointer;
+      padding: 0.75rem 1.5rem;
+      border-bottom: 2px solid transparent;
+      transition: all 0.3s ease;
+    }
+    .tab-label:hover {
+      background-color: rgba(0, 0, 0, 0.05);
+    }
+    input[type="radio"].tab-radio:checked + .tab-label {
+      border-bottom-color: #3b82f6;
+      font-weight: 600;
+    }
+  </style>
+{% endblock %}
+
+{% block content %}
+  <div>
+  <img src="{% static 'images/bayer-logo.svg' %}">
+
+  </div>
+  <div class="flex flex-col space-y-4 ...">
+    <div><p></p></div>
+  <div><p></p></div>
+
+  </div>
+
+  <!-- Tab Navigation -->
+  <div class="border-base-300 mb-6 border-b" hidden>
+    <div class="flex justify-start">
+      <input
+        type="radio"
+        name="auth-tab"
+        id="tab-sso"
+        class="tab-radio"
+        checked
+      />
+      <label for="tab-sso" class="tab-label">SSO</label>
+
+      <input
+        type="radio"
+        name="auth-tab"
+        id="tab-signin"
+        class="tab-radio"
+      />
+      <label for="tab-signin" class="tab-label">Local User</label>
+    </div>
+  </div>
+
+  <!-- SSO Tab -->
+  <div id="content-sso" class="tab-content active">
+      <button role="link" onclick="window.location.href='/entra/login'" name="sso" class="btn btn-primary w-full">
+        Login with Microsoft
+      </button>
+  </div>
+
+  <!-- Sign In Tab -->
+  <div id="content-signin" class="tab-content">
+    <form method="post" action="{% url 'login' %}" class="space-y-4">
+      {% csrf_token %}
+      <input type="hidden" name="login" value="true" />
+
+      <div class="form-control">
+        <label class="label" for="username">
+          <span class="label-text">Account</span>
+        </label>
+        <input
+          type="text"
+          id="username"
+          name="username"
+          placeholder="Username or Email"
+          class="input input-bordered w-full"
+          required
+          autocomplete="username"
+        />
+      </div>
+
+      <div class="form-control">
+        <label class="label" for="passwordinput">
+          <span class="label-text">Password</span>
+        </label>
+        <input
+          type="password"
+          id="passwordinput"
+          name="password"
+          placeholder="••••••••"
+          class="input input-bordered w-full"
+          required
+          autocomplete="current-password"
+        />
+      </div>
+
+      <div class="text-right">
+        <a href="{% url 'password_reset' %}" class="link link-primary text-sm"
+          >Forgot password?</a
+        >
+      </div>
+
+      <input type="hidden" name="next" value="{{ next }}" />
+
+      <button type="submit" name="signin" class="btn btn-primary w-full">
+        Sign In
+      </button>
+    </form>
+  </div>
+
+{% endblock %}
+
+{% block extra_scripts %}
+  <script>
+    // Tab switching functionality
+    document.querySelectorAll('input[name="auth-tab"]').forEach((radio) => {
+      radio.addEventListener("change", function () {
+        // Hide all content
+        document.querySelectorAll(".tab-content").forEach((content) => {
+          content.classList.remove("active");
+        });
+
+        // Show selected content
+        const contentId = "content-" + this.id.replace("tab-", "");
+        document.getElementById(contentId).classList.add("active");
+      });
+    });
+
+    // Check for hash in URL to auto-select tab
+    window.addEventListener("DOMContentLoaded", function () {
+      const hash = window.location.hash.substring(1); // Remove the # symbol
+      if (hash === "signup" || hash === "signin") {
+        const tabRadio = document.getElementById("tab-" + hash);
+        if (tabRadio) {
+          tabRadio.checked = true;
+          // Trigger change event to show correct content
+          tabRadio.dispatchEvent(new Event("change"));
+        }
+      }
+    });
+  </script>
+{% endblock %}

bayer/tests.py

@@ -0,0 +1,3 @@
+from django.test import TestCase
+
+# Create your tests here.

bayer/urls.py

@@ -0,0 +1,19 @@
+from django.urls import re_path
+
+from . import views as v
+
+UUID = "[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}"
+
+urlpatterns = [
+    re_path(r"^depict_pes$", v.visualize_pes, name="depict_pes"),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pes$",
+        v.create_pes,
+        name="create pes",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/pes$",
+        v.create_pes_node,
+        name="create pes node",
+    ),
+]

bayer/views.py

@@ -0,0 +1,155 @@
+import base64
+
+import requests
+from django.conf import settings as s
+from django.core.exceptions import BadRequest
+from django.http import HttpResponse
+from django.shortcuts import redirect
+
+from bayer.models import PESCompound
+from epdb.logic import PackageManager
+from epdb.models import Pathway, Node
+from epdb.views import _anonymous_or_real
+from utilities.decorators import package_permission_required
+
+Package = s.GET_PACKAGE_MODEL()
+
+
+@package_permission_required()
+def create_pes(request, package_uuid):
+    current_user = _anonymous_or_real(request)
+    current_package = PackageManager.get_package_by_id(current_user, package_uuid)
+
+    if request.method == "POST":
+
+        if current_package.classification_level == Package.Classification.INTERNAL:
+            raise BadRequest("Cannot create PESs for internal packages.")
+
+        compound_name = request.POST.get('compound-name')
+        compound_description = request.POST.get('compound-description')
+        pes_link = request.POST.get('pes-link')
+
+        if pes_link:
+            try:
+                pes_data = fetch_pes(request, pes_link)
+            except ValueError as e:
+                return BadRequest(f"Could not fetch PES data for {pes_link}")
+
+            classification = pes_data.get("classificationLevel", "")
+            if "secret" == classification.lower():
+                data_pools = pes_data.get("dataPools")
+                if data_pools:
+                    if s.DATA_POOL_MAPPING[current_package.data_pool.name] not in data_pools:
+                        return BadRequest(
+                            f"PES data pool {s.DATA_POOL_MAPPING[current_package.data_pool.name]} not found in PES data")
+
+            pes = PESCompound.create(current_package, pes_data, compound_name, compound_description)
+
+            return redirect(pes.url)
+        else:
+            return BadRequest("Please provide a PES link.")
+    else:
+        pass
+
+
+@package_permission_required()
+def create_pes_node(request, package_uuid, pathway_uuid):
+    current_user = _anonymous_or_real(request)
+    current_package = PackageManager.get_package_by_id(current_user, package_uuid)
+    current_pathway = Pathway.objects.get(package=current_package, uuid=pathway_uuid)
+
+    if request.method == "POST":
+
+        if current_package.classification_level == Package.Classification.INTERNAL:
+            raise BadRequest("Cannot create PESs for internal packages.")
+
+        compound_name = request.POST.get('compound-name')
+        compound_description = request.POST.get('compound-description')
+        pes_link = request.POST.get('pes-link')
+
+        if pes_link:
+            try:
+                pes_data = fetch_pes(request, pes_link)
+            except ValueError as e:
+                return BadRequest(f"Could not fetch PES data for {pes_link}")
+
+            classification = pes_data.get("classificationLevel", "")
+            if "secret" == classification.lower():
+                data_pools = pes_data.get("dataPools")
+                if data_pools:
+                    if s.DATA_POOL_MAPPING[current_package.data_pool.name] not in data_pools:
+                        return BadRequest(
+                            f"PES data pool {s.DATA_POOL_MAPPING[current_package.data_pool.name]} not found in PES data")
+
+            pes = PESCompound.create(current_package, pes_data, compound_name, compound_description)
+
+            n = Node()
+            n.stereo_removed = False
+            n.pathway = current_pathway
+            n.depth = 0
+
+            n.default_node_label = pes.default_structure
+            n.save()
+
+            n.node_labels.add(pes.default_structure)
+            n.save()
+
+            return redirect(current_pathway.url)
+
+        else:
+            return BadRequest("Please provide a PES link.")
+    else:
+        pass
+
+
+def fetch_pes(request, pes_url) -> dict:
+    from epauth.views import get_access_token_from_request
+    token = get_access_token_from_request(request)
+
+    if token:
+        for k, v in s.PES_API_MAPPING.items():
+            if pes_url.startswith(k):
+                pes_id = pes_url.split('/')[-1]
+
+                if pes_id == 'dummy':
+                    import json
+                    res_data = json.load(open(s.BASE_DIR / "fixtures/pes.json"))
+                    res_data["pes_url"] = pes_url
+                    return res_data
+                else:
+                    headers = {"Authorization": f"Bearer {token['access_token']}"}
+                    params = {"pes_reg_entity_corporate_id": pes_id}
+
+                    res = requests.get(v, headers=headers, params=params, proxies=s.PROXIES or None)
+
+                    try:
+                        res.raise_for_status()
+                        pes_data = res.json()
+
+                        if len(pes_data) == 0:
+                            raise ValueError(f"PES with id {pes_id} not found")
+
+                        res_data = pes_data[0]
+                        res_data["pes_url"] = pes_url
+                        return res_data
+
+                    except requests.exceptions.HTTPError as e:
+                        raise ValueError(f"Error fetching PES with id {pes_id}: {e}")
+        else:
+            raise ValueError(f"Unknown URL {pes_url}")
+    else:
+        raise ValueError("Could not fetch access token from request.")
+
+
+def visualize_pes(request):
+    pes_link = request.GET.get('pesLink')
+
+    if pes_link:
+        pes_data = fetch_pes(request, pes_link)
+
+        representations = pes_data.get('representations')
+
+        for rep in representations:
+            if rep.get('type') == 'color':
+                image_data = base64.b64decode(rep.get('base64').replace("data:image/png;base64,", ""))
+                return HttpResponse(image_data, content_type="image/png")

bb4g/__init__.py

@@ -0,0 +1,183 @@
+import json
+import math
+from datetime import datetime
+from typing import List
+import enum
+import requests
+from django.conf import settings as s
+from envipy_additional_information import EnviPyModel, UIConfig, WidgetType
+from envipy_additional_information import register
+
+from bridge.contracts import Classifier  # noqa: I001
+from bridge.dto import (
+    BuildResult,
+    EnviPyDTO,
+    EvaluationResult,
+    RunResult,
+    TransformationProductPrediction,
+)  # noqa: I001
+
+class SamplingAlgorithm(enum.Enum):
+    EXACT = "exact"
+
+
+@register("bb4gconfig")
+class BB4GConfig(EnviPyModel):
+    sampling_algorithm: SamplingAlgorithm = SamplingAlgorithm.EXACT
+    cutoff: int = -5
+
+    class UI:
+        title = "BB4G Configuration"
+        sampling_algorithm = UIConfig(
+            widget=WidgetType.SELECT,
+            label="BB4G Sampling Algorithm",
+            order=1,
+            placeholder="If unset defaults to 'exact'"
+        )
+        cutoff = UIConfig(
+            widget=WidgetType.NUMBER,
+            label="BB4G Cutoff",
+            order=2,
+            placeholder="If unset defaults to -5"
+        )
+
+
+# Once stable these will be exposed by enviPy-plugins lib
+class BB4G(Classifier):
+    Config = BB4GConfig
+
+    def __init__(self, config: BB4GConfig | None = None):
+        super().__init__(config)
+        self.url = f"{s.BB4G_URL}"
+
+        self.token = self.acquire_token()
+        self.header = {
+            "Authorization": f"Bearer {self.token}",
+            "Content-Type": "application/json",
+        }
+
+    def acquire_token(self):
+        BB4G_TENANT_ID = s.BB4G_TENANT_ID
+        BB4G_CLIENT_ID = s.BB4G_CLIENT_ID
+        BB4G_CLIENT_SECRET = s.BB4G_CLIENT_SECRET
+        BB4G_SCOPE = s.BB4G_SCOPE
+
+        BB4G_TOKEN_URL = f"https://login.microsoftonline.com/{BB4G_TENANT_ID}/oauth2/v2.0/token"
+
+        payload = {
+            "client_id": BB4G_CLIENT_ID,
+            "client_secret": BB4G_CLIENT_SECRET,
+            "scope": BB4G_SCOPE,
+            "grant_type": "client_credentials"
+        }
+
+        # No Proxy required, URL is whitelisted
+        res = requests.post(BB4G_TOKEN_URL, data=payload)
+
+        res.raise_for_status()
+
+        return res.json()["access_token"]
+
+    def start(self):
+        header = {
+            "Authorization": f"Bearer {self.token}",
+            "Content-Type": "application/json",
+        }
+
+        started = False
+        retries = 0
+        while not started and retries < 5:
+            res = requests.post(f"{self.url}/start", headers=header, data={}, proxies=s.PROXIES or None)
+
+            if res.status_code == 200:
+                started = True
+            elif res.status_code in [500, 502]:
+                retries += 1
+                import time
+                time.sleep(5)
+            else:
+                raise ValueError(f"Unexpected status code: {res.status_code}")
+
+    @classmethod
+    def requires_rule_packages(cls) -> bool:
+        return False
+
+    @classmethod
+    def requires_data_packages(cls) -> bool:
+        return False
+
+    @classmethod
+    def identifier(cls) -> str:
+        return "bb4g"
+
+    @classmethod
+    def name(cls) -> str:
+        return "BB4G Template Free Model"
+
+    @classmethod
+    def display(cls) -> str:
+        return "BB4G Template Free Model"
+
+    def build(self, eP: EnviPyDTO, *args, **kwargs) -> BuildResult | None:
+        return
+
+    def run(self, eP: EnviPyDTO, *args, **kwargs) -> RunResult:
+
+        # Ensure Service is running
+        self.start()
+
+        smiles = [c.smiles for c in eP.get_compounds()]
+        preds = self._post(smiles)
+
+        results = []
+
+        for substrate in preds.keys():
+            results.append(
+                TransformationProductPrediction(
+                    substrate=substrate,
+                    products=preds[substrate],
+                )
+            )
+
+        return RunResult(
+            producer=eP.get_context().url,
+            description=f"Generated at {datetime.now()}",
+            result=results,
+        )
+
+    def evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        pass
+
+    def build_and_evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        pass
+
+    def _post(self, smiles: List[str]) -> dict[str, dict[str, float]]:
+        header = {
+            "Authorization": f"Bearer {self.token}",
+            "Content-Type": "application/json",
+        }
+
+        result = {}
+
+        for smi in smiles:
+            data = {
+                "smiles": smi,
+                "sampling_alg": self.config.sampling_algorithm.value,
+                "cutoff": self.config.cutoff,
+            }
+
+            resp = requests.post(f"{self.url}/compute", headers=header, data=json.dumps(data), proxies=s.PROXIES or None)
+
+            resp.raise_for_status()
+
+            for substrate, predictions in resp.json().items():
+                preds = {}
+
+                for pred in predictions:
+                    prod = pred["prediction"]
+                    prob = math.exp(pred["log_likelihood"])
+                    preds[prod] = prob
+
+                result[substrate] = preds
+
+        return result

biotransformer/__init__.py

@@ -0,0 +1,112 @@
+import enum
+from datetime import datetime
+from typing import List
+
+import requests
+from django.conf import settings as s
+
+# Once stable these will be exposed by enviPy-plugins lib
+from envipy_additional_information import EnviPyModel, UIConfig, WidgetType  # noqa: I001
+from envipy_additional_information import register  # noqa: I001
+
+from bridge.contracts import Classifier  # noqa: I001
+from bridge.dto import (
+    BuildResult,
+    EnviPyDTO,
+    EvaluationResult,
+    RunResult,
+    TransformationProductPrediction,
+)  # noqa: I001
+
+
+class BiotransformerEnvType(enum.Enum):
+    CYP450 = "CYP450"
+    ALLHUMAN = "ALLHUMAN"
+    ECBASED = "ECBASED"
+    HGUT = "HGUT"
+    PHASEII = "PHASEII"
+    ENV = "ENV"
+
+
+@register("biotransformerconfig")
+class BiotransformerConfig(EnviPyModel):
+    env_type: BiotransformerEnvType
+
+    class UI:
+        title = "Biotransformer Type"
+        env_type = UIConfig(widget=WidgetType.SELECT, label="Biotransformer Type", order=1)
+
+
+class Biotransformer(Classifier):
+    Config = BiotransformerConfig
+
+    def __init__(self, config: BiotransformerConfig | None = None):
+        super().__init__(config)
+        self.url = f"{s.BIOTRANSFORMER_URL}/biotransformer"
+
+    @classmethod
+    def requires_rule_packages(cls) -> bool:
+        return False
+
+    @classmethod
+    def requires_data_packages(cls) -> bool:
+        return False
+
+    @classmethod
+    def identifier(cls) -> str:
+        return "biotransformer3"
+
+    @classmethod
+    def name(cls) -> str:
+        return "Biotransformer 3.0"
+
+    @classmethod
+    def display(cls) -> str:
+        return "Biotransformer 3.0"
+
+    def build(self, eP: EnviPyDTO, *args, **kwargs) -> BuildResult | None:
+        return
+
+    def run(self, eP: EnviPyDTO, *args, **kwargs) -> RunResult:
+        smiles = [c.smiles for c in eP.get_compounds()]
+        preds = self._post(smiles)
+
+        results = []
+
+        for substrate in preds.keys():
+            results.append(
+                TransformationProductPrediction(
+                    substrate=substrate,
+                    products=preds[substrate],
+                )
+            )
+
+        return RunResult(
+            producer=eP.get_context().url,
+            description=f"Generated at {datetime.now()}",
+            result=results,
+        )
+
+    def evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        pass
+
+    def build_and_evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        pass
+
+    def _post(self, smiles: List[str]) -> dict[str, dict[str, float]]:
+        data = {"substrates": smiles, "mode": self.config.env_type.value}
+        res = requests.post(self.url, json=data)
+
+        res.raise_for_status()
+
+        # Example Response JSON:
+        # {
+        #     'products': {
+        #         'CN1C=NC2=C1C(=O)N(C(=O)N2C)C': {
+        #             'CN1C2=C(C(=O)N(C)C1=O)NC=N2': 0.5,
+        #             'CN1C=NC2=C1C(=O)N(C)C(=O)N2.CN1C=NC2=C1C(=O)NC(=O)N2C.CO': 0.5
+        #         }
+        #     }
+        # }
+
+        return res.json()["products"]

bridge/contracts.py

@@ -0,0 +1,408 @@
+import enum
+from abc import ABC, abstractmethod
+
+from envipy_additional_information import EnviPyModel
+
+from .dto import BuildResult, EnviPyDTO, EvaluationResult, RunResult
+
+
+class PropertyType(enum.Enum):
+    """
+    Enumeration representing different types of properties.
+
+    PropertyType is an Enum class that defines categories or types of properties
+    based on their weight or nature. It can typically be used when classifying
+    objects or entities by their weight classification, such as lightweight or heavy.
+    """
+
+    LIGHTWEIGHT = "lightweight"
+    HEAVY = "heavy"
+
+
+class Plugin(ABC):
+    """
+    Defines an abstract base class Plugin to serve as a blueprint for plugins.
+
+    This class establishes the structure that all plugin implementations must
+    follow. It enforces the presence of required methods to ensure consistent
+    functionality across all derived classes.
+
+    """
+
+    @classmethod
+    @abstractmethod
+    def identifier(cls) -> str:
+        pass
+
+    @classmethod
+    @abstractmethod
+    def name(cls) -> str:
+        """
+        Represents an abstract method that provides a contract for implementing a method
+        to return a name as a string. Must be implemented in subclasses.
+        Name must be unique across all plugins.
+
+        Methods
+        -------
+        name() -> str
+            Abstract method to be defined in subclasses, which returns a string
+            representing a name.
+        """
+        pass
+
+    @classmethod
+    @abstractmethod
+    def display(cls) -> str:
+        """
+        An abstract method that must be implemented by subclasses to display
+        specific information or behavior. The method ensures that all subclasses
+        provide their own implementation of the display functionality.
+
+        Raises:
+            NotImplementedError: Raises this error when the method is not implemented
+            in a subclass.
+
+        Returns:
+            str: A string used in dropdown menus or other user interfaces to display
+        """
+        pass
+
+
+class Property(Plugin):
+    @classmethod
+    @abstractmethod
+    def requires_rule_packages(cls) -> bool:
+        """
+        Defines an abstract method to determine whether rule packages are required.
+
+        This method should be implemented by subclasses to specify if they depend
+        on rule packages for their functioning.
+
+        Raises:
+            NotImplementedError: If the subclass has not implemented this method.
+
+        @return: A boolean indicating if rule packages are required.
+        """
+        pass
+
+    @classmethod
+    @abstractmethod
+    def requires_data_packages(cls) -> bool:
+        """
+        Defines an abstract method to determine whether data packages are required.
+
+        This method should be implemented by subclasses to specify if they depend
+        on data packages for their functioning.
+
+        Raises:
+            NotImplementedError: If the subclass has not implemented this method.
+
+        Returns:
+            bool: True if the service requires data packages, False otherwise.
+        """
+        pass
+
+    @abstractmethod
+    def get_type(self) -> PropertyType:
+        """
+        An abstract method that provides the type of property. This method must
+        be implemented by subclasses to specify the appropriate property type.
+
+        Raises:
+            NotImplementedError: If the method is not implemented by a subclass.
+
+        Returns:
+            PropertyType: The type of the property associated with the implementation.
+        """
+        pass
+
+    def is_heavy(self):
+        """
+        Determines if the current property type is heavy.
+
+        This method evaluates whether the property type returned from the `get_type()`
+        method is classified as `HEAVY`. It utilizes the `PropertyType.HEAVY` constant
+        for this comparison.
+
+        Raises:
+            AttributeError: If the `get_type()` method is not defined or does not return
+            a valid value.
+
+        Returns:
+            bool: True if the property type is `HEAVY`, otherwise False.
+        """
+        return self.get_type() == PropertyType.HEAVY
+
+    @abstractmethod
+    def build(self, eP: EnviPyDTO, *args, **kwargs) -> BuildResult | None:
+        """
+        Abstract method to prepare and construct a specific build process based on the provided
+        environment data transfer object (EnviPyDTO). This method should be implemented by
+        subclasses to handle the particular requirements of the environment.
+
+        Parameters:
+        eP : EnviPyDTO
+            The data transfer object containing environment details for the build process.
+
+        *args :
+            Additional positional arguments required for the build.
+
+        **kwargs :
+            Additional keyword arguments to offer flexibility and customization for
+            the build process.
+
+        Returns:
+        BuildResult | None
+            Returns a BuildResult instance if the build operation succeeds, else returns None.
+
+        Raises:
+        NotImplementedError
+            If the method is not implemented in a subclass.
+        """
+        pass
+
+    @abstractmethod
+    def run(self, eP: EnviPyDTO, *args, **kwargs) -> RunResult:
+        """
+        Represents an abstract base class for executing a generic process with
+        provided parameters and returning a standardized result.
+
+        Attributes:
+            None.
+
+        Methods:
+            run(eP, *args, **kwargs):
+                Executes a task with specified input parameters and optional
+                arguments, returning the outcome in the form of a RunResult object.
+                This is an abstract method and must be implemented in subclasses.
+
+        Raises:
+            NotImplementedError: If the subclass does not implement the abstract
+            method.
+
+        Parameters:
+            eP (EnviPyDTO): The primary object containing information or data required
+            for processing. Mandatory.
+            *args: Variable length argument list for additional positional arguments.
+            **kwargs: Arbitrary keyword arguments for additional options or settings.
+
+        Returns:
+            RunResult: A result object encapsulating the status, output, or details
+            of the process execution.
+
+        """
+        pass
+
+    @abstractmethod
+    def evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        """
+        Abstract method for evaluating data based on the given input and additional arguments.
+
+        This method is intended to be implemented by subclasses and provides
+        a mechanism to perform an evaluation procedure based on input encapsulated
+        in an EnviPyDTO object.
+
+        Parameters:
+        eP : EnviPyDTO
+            The data transfer object containing necessary input for evaluation.
+        *args : tuple
+            Additional positional arguments for the evaluation process.
+        **kwargs : dict
+            Additional keyword arguments for the evaluation process.
+
+        Returns:
+        EvaluationResult
+            The result of the evaluation performed by the method.
+
+        Raises:
+        NotImplementedError
+            If the method is not implemented in the subclass.
+        """
+        pass
+
+    @abstractmethod
+    def build_and_evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult:
+        """
+        An abstract method designed to build and evaluate a model or system using the provided
+        environmental parameters and additional optional arguments.
+
+        Args:
+            eP (EnviPyDTO): The environmental parameters required for building and evaluating.
+            *args: Additional positional arguments.
+            **kwargs: Additional keyword arguments.
+
+        Returns:
+            EvaluationResult: The result of the evaluation process.
+
+        Raises:
+            NotImplementedError: If the method is not implemented by a subclass.
+        """
+        pass
+
+
+class Classifier(Plugin):
+    Config: type[EnviPyModel] | None = None
+
+    def __init__(self, config: EnviPyModel | None = None):
+        self.config = config
+
+    @classmethod
+    def has_config(cls) -> bool:
+        return cls.Config is not None
+
+    @classmethod
+    def parse_config(cls, data: dict | None = None) -> EnviPyModel | None:
+        if cls.Config is None:
+            return None
+
+        # remove empty strings a.k.a unset params to not overwrite defaults
+        cpy = {}
+        if data is not None:
+            for k, v in data.items():
+                if v != "":
+                    cpy[k] = v
+
+        return cls.Config(**cpy)
+
+    @classmethod
+    def create(cls, data: dict | None = None):
+        return cls(cls.parse_config(data))
+
+    @classmethod
+    @abstractmethod
+    def requires_rule_packages(cls) -> bool:
+        """
+        Defines an abstract method to determine whether rule packages are required.
+
+        This method should be implemented by subclasses to specify if they depend
+        on rule packages for their functioning.
+
+        Raises:
+            NotImplementedError: If the subclass has not implemented this method.
+
+        @return: A boolean indicating if rule packages are required.
+        """
+        pass
+
+    @classmethod
+    @abstractmethod
+    def requires_data_packages(cls) -> bool:
+        """
+        Defines an abstract method to determine whether data packages are required.
+
+        This method should be implemented by subclasses to specify if they depend
+        on data packages for their functioning.
+
+        Raises:
+            NotImplementedError: If the subclass has not implemented this method.
+
+        Returns:
+            bool: True if the service requires data packages, False otherwise.
+        """
+        pass
+
+    @abstractmethod
+    def build(self, eP: EnviPyDTO, *args, **kwargs) -> BuildResult | None:
+        """
+        Abstract method to prepare and construct a specific build process based on the provided
+        environment data transfer object (EnviPyDTO). This method should be implemented by
+        subclasses to handle the particular requirements of the environment.
+
+        Parameters:
+        eP : EnviPyDTO
+            The data transfer object containing environment details for the build process.
+
+        *args :
+            Additional positional arguments required for the build.
+
+        **kwargs :
+            Additional keyword arguments to offer flexibility and customization for
+            the build process.
+
+        Returns:
+        BuildResult | None
+            Returns a BuildResult instance if the build operation succeeds, else returns None.
+
+        Raises:
+        NotImplementedError
+            If the method is not implemented in a subclass.
+        """
+        pass
+
+    @abstractmethod
+    def run(self, eP: EnviPyDTO, *args, **kwargs) -> RunResult:
+        """
+        Represents an abstract base class for executing a generic process with
+        provided parameters and returning a standardized result.
+
+        Attributes:
+            None.
+
+        Methods:
+            run(eP, *args, **kwargs):
+                Executes a task with specified input parameters and optional
+                arguments, returning the outcome in the form of a RunResult object.
+                This is an abstract method and must be implemented in subclasses.
+
+        Raises:
+            NotImplementedError: If the subclass does not implement the abstract
+            method.
+
+        Parameters:
+            eP (EnviPyDTO): The primary object containing information or data required
+            for processing. Mandatory.
+            *args: Variable length argument list for additional positional arguments.
+            **kwargs: Arbitrary keyword arguments for additional options or settings.
+
+        Returns:
+            RunResult: A result object encapsulating the status, output, or details
+            of the process execution.
+
+        """
+        pass
+
+    @abstractmethod
+    def evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult | None:
+        """
+        Abstract method for evaluating data based on the given input and additional arguments.
+
+        This method is intended to be implemented by subclasses and provides
+        a mechanism to perform an evaluation procedure based on input encapsulated
+        in an EnviPyDTO object.
+
+        Parameters:
+        eP : EnviPyDTO
+            The data transfer object containing necessary input for evaluation.
+        *args : tuple
+            Additional positional arguments for the evaluation process.
+        **kwargs : dict
+            Additional keyword arguments for the evaluation process.
+
+        Returns:
+        EvaluationResult
+            The result of the evaluation performed by the method.
+
+        Raises:
+        NotImplementedError
+            If the method is not implemented in the subclass.
+        """
+        pass
+
+    @abstractmethod
+    def build_and_evaluate(self, eP: EnviPyDTO, *args, **kwargs) -> EvaluationResult | None:
+        """
+        An abstract method designed to build and evaluate a model or system using the provided
+        environmental parameters and additional optional arguments.
+
+        Args:
+            eP (EnviPyDTO): The environmental parameters required for building and evaluating.
+            *args: Additional positional arguments.
+            **kwargs: Additional keyword arguments.
+
+        Returns:
+            EvaluationResult: The result of the evaluation process.
+
+        Raises:
+            NotImplementedError: If the method is not implemented by a subclass.
+        """
+        pass

bridge/dto.py

@@ -0,0 +1,149 @@
+from dataclasses import dataclass
+from typing import Any, List, Optional, Protocol
+
+from envipy_additional_information import EnviPyModel, register
+from pydantic import HttpUrl
+
+from utilities.chem import FormatConverter, ProductSet
+
+
+@dataclass(frozen=True, slots=True)
+class Context:
+    uuid: str
+    url: str
+    work_dir: str
+
+
+class CompoundProto(Protocol):
+    url: str | None
+    name: str | None
+    smiles: str
+
+
+class RuleProto(Protocol):
+    url: str
+    name: str
+
+    def apply(self, smiles, *args, **kwargs): ...
+
+
+class ReactionProto(Protocol):
+    url: str
+    name: str
+    rules: List[RuleProto]
+
+
+class EnviPyDTO(Protocol):
+    def get_context(self) -> Context: ...
+
+    def get_compounds(self) -> List[CompoundProto]: ...
+
+    def get_reactions(self) -> List[ReactionProto]: ...
+
+    def get_rules(self) -> List[RuleProto]: ...
+
+    @staticmethod
+    def standardize(smiles, remove_stereo=False, canonicalize_tautomers=False): ...
+
+    @staticmethod
+    def apply(
+        smiles: str,
+        smirks: str,
+        preprocess_smiles: bool = True,
+        bracketize: bool = True,
+        standardize: bool = True,
+        kekulize: bool = True,
+        remove_stereo: bool = True,
+        reactant_filter_smarts: str | None = None,
+        product_filter_smarts: str | None = None,
+    ) -> List["ProductSet"]: ...
+
+
+class EnviPyPrediction(EnviPyModel):
+    pass
+
+
+class PropertyPrediction(EnviPyPrediction):
+    pass
+
+
+class TransformationProductPrediction(EnviPyPrediction):
+    substrate: str
+    products: dict[str, float]
+
+
+@register("buildresult")
+class BuildResult(EnviPyModel):
+    data: dict[str, Any] | List[dict[str, Any]] | None
+
+
+@register("runresult")
+class RunResult(EnviPyModel):
+    producer: HttpUrl
+    description: Optional[str] = None
+    result: EnviPyPrediction | List[EnviPyPrediction]
+
+
+@register("evaluationresult")
+class EvaluationResult(EnviPyModel):
+    data: dict[str, Any] | List[dict[str, Any]] | None
+
+
+class BaseDTO(EnviPyDTO):
+    def __init__(
+        self,
+        uuid: str,
+        url: str,
+        work_dir: str,
+        compounds: List[CompoundProto],
+        reactions: List[ReactionProto],
+        rules: List[RuleProto],
+    ):
+        self.uuid = uuid
+        self.url = url
+        self.work_dir = work_dir
+        self.compounds = compounds
+        self.reactions = reactions
+        self.rules = rules
+
+    def get_context(self) -> Context:
+        return Context(uuid=self.uuid, url=self.url, work_dir=self.work_dir)
+
+    def get_compounds(self) -> List[CompoundProto]:
+        return self.compounds
+
+    def get_reactions(self) -> List[ReactionProto]:
+        return self.reactions
+
+    def get_rules(self) -> List[RuleProto]:
+        return self.rules
+
+    @staticmethod
+    def standardize(smiles, remove_stereo=False, canonicalize_tautomers=False):
+        return FormatConverter.standardize(
+            smiles, remove_stereo=remove_stereo, canonicalize_tautomers=canonicalize_tautomers
+        )
+
+    @staticmethod
+    def apply(
+        smiles: str,
+        smirks: str,
+        preprocess_smiles: bool = True,
+        bracketize: bool = True,
+        standardize: bool = True,
+        kekulize: bool = True,
+        remove_stereo: bool = True,
+        reactant_filter_smarts: str | None = None,
+        product_filter_smarts: str | None = None,
+    ) -> List["ProductSet"]:
+        return FormatConverter.apply(
+            smiles,
+            smirks,
+            preprocess_smiles,
+            bracketize,
+            standardize,
+            kekulize,
+            remove_stereo,
+            reactant_filter_smarts,
+            product_filter_smarts,
+        )

docker-compose.dev.yml

@@ -1,20 +1,54 @@
 services:
   db:
-    image: postgres:15
-    container_name: envipath-postgres
+    image: postgres:18
+    container_name: eppostgres
     environment:
-      POSTGRES_USER: postgres
-      POSTGRES_PASSWORD: postgres
-      POSTGRES_DB: envipath
+      POSTGRES_USER: ${POSTGRES_USER}
+      POSTGRES_PASSWORD: ${POSTGRES_PASSWORD}
+      POSTGRES_DB: ${POSTGRES_DB}
     ports:
       - "5432:5432"
     volumes:
-      - postgres_data:/var/lib/postgresql/data
+      - ep_bayer_postgres_data:/var/lib/postgresql
     healthcheck:
-      test: ["CMD-SHELL", "pg_isready -U postgres"]
+      test: [ "CMD-SHELL", "pg_isready -U postgres" ]
       interval: 5s
       timeout: 5s
       retries: 5
 
+  redis:
+    image: redis:7-alpine
+    container_name: epredis
+    ports:
+      - "6379:6379"
+    volumes:
+      - ep_bayer_redis_data:/data
+
+  biotransformer3:
+    image: envipath/biotransformer3:1.0
+    container_name: epbiotransformer3
+
+#  web:
+#    image: envipath/envipy-bayer:1.0
+#    container_name: epdjango
+#    ports:
+#      - "127.0.0.1:8000:8000"
+#    env_file:
+#      - .env
+#    command: gunicorn envipath.wsgi:application --bind 0.0.0.0:8000 --workers 3
+#    volumes:
+#      - ep_bayer_data:/opt/enviPy/
+
+  celery_worker:
+    image: envipath/envipy-bayer:1.0
+    container_name: epcelery
+    env_file:
+      - .env.dev
+    command: celery -A envipath worker --concurrency=6 -Q model,predict,background --pool threads
+    volumes:
+      - ep_bayer_data:/opt/enviPy/
+
 volumes:
-  postgres_data:
+  ep_bayer_postgres_data:
+  ep_bayer_redis_data:
+  ep_bayer_data:

docker-compose.yml

@@ -0,0 +1,50 @@
+services:
+  db:
+    image: postgres:18
+    container_name: eppostgres
+    environment:
+      POSTGRES_USER: ${POSTGRES_USER}
+      POSTGRES_PASSWORD: ${POSTGRES_PASSWORD}
+      POSTGRES_DB: ${POSTGRES_DB}
+    volumes:
+      - ep_bayer_postgres_data:/var/lib/postgresql
+    healthcheck:
+      test: [ "CMD-SHELL", "pg_isready -U postgres" ]
+      interval: 5s
+      timeout: 5s
+      retries: 5
+
+  redis:
+    image: redis:7-alpine
+    container_name: epredis
+    volumes:
+      - ep_bayer_redis_data:/data
+
+  biotransformer3:
+    image: envipath/biotransformer3:1.0
+    container_name: epbiotransformer3
+
+  web:
+    image: envipath/envipy-bayer:1.0
+    container_name: epdjango
+    ports:
+      - "127.0.0.1:8000:8000"
+    env_file:
+      - .env
+    command: gunicorn envipath.wsgi:application --bind 0.0.0.0:8000 --workers 3
+    volumes:
+      - ep_bayer_data:/opt/enviPy/
+
+  celery_worker:
+    image: envipath/envipy-bayer:1.0
+    container_name: epcelery
+    env_file:
+      - .env
+    command: celery -A envipath worker --concurrency=6 -Q model,predict,background --pool threads
+    volumes:
+      - ep_bayer_data:/opt/enviPy/
+
+volumes:
+  ep_bayer_postgres_data:
+  ep_bayer_redis_data:
+  ep_bayer_data:

envipath/settings.py

@@ -9,19 +9,20 @@ https://docs.djangoproject.com/en/4.2/topics/settings/
 For the full list of settings and their values, see
 https://docs.djangoproject.com/en/4.2/ref/settings/
 """
-
+import json
 import os
 from pathlib import Path
 
 from dotenv import load_dotenv
-from envipy_plugins import Classifier, Property, Descriptor
 from sklearn.ensemble import RandomForestClassifier
 from sklearn.tree import DecisionTreeClassifier
 
 # Build paths inside the project like this: BASE_DIR / 'subdir'.
 BASE_DIR = Path(__file__).resolve().parent.parent
 
-load_dotenv(BASE_DIR / ".env", override=False)
+ENV_PATH = os.environ.get("ENV_PATH", BASE_DIR / ".env.dev")
+print(f"Loading env from {ENV_PATH}")
+load_dotenv(ENV_PATH, override=False)
 
 # Quick-start development settings - unsuitable for production
 # See https://docs.djangoproject.com/en/4.2/howto/deployment/checklist/
@@ -36,7 +37,6 @@ ALLOWED_HOSTS = os.environ["ALLOWED_HOSTS"].split(",")
 
 
 # Application definition
-
 INSTALLED_APPS = [
     "django.contrib.admin",
     "django.contrib.auth",
@@ -44,13 +44,14 @@ INSTALLED_APPS = [
     "django.contrib.sessions",
     "django.contrib.messages",
     "django.contrib.staticfiles",
+    "django.contrib.postgres",
     # 3rd party
     "django_extensions",
     "oauth2_provider",
     # Custom
     "epapi",  # API endpoints (v1, etc.)
     "epdb",
-    # "migration",
+    "migration",
 ]
 
 TENANT = os.environ.get("TENANT", "public")
@@ -73,6 +74,7 @@ AUTHENTICATION_BACKENDS = [
 
 MIDDLEWARE = [
     "django.middleware.security.SecurityMiddleware",
+    "whitenoise.middleware.WhiteNoiseMiddleware",
     "django.contrib.sessions.middleware.SessionMiddleware",
     "django.middleware.common.CommonMiddleware",
     "django.middleware.csrf.CsrfViewMiddleware",
@@ -91,10 +93,19 @@ if os.environ.get("REGISTRATION_MANDATORY", False) == "True":
 
 ROOT_URLCONF = "envipath.urls"
 
+TEMPLATE_DIRS = [
+    os.path.join(BASE_DIR, "templates"),
+]
+
+# If we have a non-public tenant, we might need to overwrite some templates
+# search TENANT folder first...
+if TENANT != "public":
+    TEMPLATE_DIRS.insert(0, os.path.join(BASE_DIR, TENANT, "templates"))
+
 TEMPLATES = [
     {
         "BACKEND": "django.template.backends.django.DjangoTemplates",
-        "DIRS": (os.path.join(BASE_DIR, "templates"),),
+        "DIRS": TEMPLATE_DIRS,
         "APP_DIRS": True,
         "OPTIONS": {
             "context_processors": [
@@ -126,6 +137,19 @@ DATABASES = {
     }
 }
 
+if os.environ.get("USE_TEMPLATE_DB", False) == "True":
+    DATABASES["default"]["TEST"] = {
+        "NAME": f"test_{os.environ['TEMPLATE_DB']}",
+        "TEMPLATE": os.environ["TEMPLATE_DB"],
+    }
+
+CACHES = {
+    "default": {
+        "BACKEND": "django.core.cache.backends.locmem.LocMemCache",
+        "LOCATION": "unique-snowflake",
+    }
+}
+
 # Password validation
 # https://docs.djangoproject.com/en/4.2/ref/settings/#auth-password-validators
 
@@ -173,11 +197,21 @@ ADMIN_APPROVAL_REQUIRED = os.environ.get("ADMIN_APPROVAL_REQUIRED", "False") ==
 # SESAME_MAX_AGE = 300
 # # TODO set to "home"
 # LOGIN_REDIRECT_URL = "/"
+
+
+SERVER_HOST = os.environ.get("SERVER_URL", "http://localhost:8000")
+SERVER_PATH = os.environ.get("SERVER_PATH", "")
+
+SERVER_URL = SERVER_HOST
+if SERVER_PATH:
+    SERVER_URL = os.path.join(SERVER_HOST, SERVER_PATH)
+
+
 LOGIN_URL = "/login/"
+if SERVER_PATH:
+    LOGIN_URL = f"/{SERVER_PATH}/login/"
 
-SERVER_URL = os.environ.get("SERVER_URL", "http://localhost:8000")
-
-CSRF_TRUSTED_ORIGINS = [SERVER_URL]
+CSRF_TRUSTED_ORIGINS = [SERVER_HOST]
 
 AMBIT_URL = "http://localhost:9001"
 DEFAULT_VALUES = {"description": "no description"}
@@ -199,19 +233,20 @@ if not os.path.exists(LOG_DIR):
     os.mkdir(LOG_DIR)
 
 PLUGIN_DIR = os.path.join(EP_DATA_DIR, "plugins")
+if not os.path.exists(PLUGIN_DIR):
+    os.mkdir(PLUGIN_DIR)
 
 API_PAGINATION_DEFAULT_PAGE_SIZE = int(os.environ.get("API_PAGINATION_DEFAULT_PAGE_SIZE", 50))
 PAGINATION_MAX_PER_PAGE_SIZE = int(
     os.environ.get("API_PAGINATION_MAX_PAGE_SIZE", 100)
 )  # Ninja override
 
-if not os.path.exists(PLUGIN_DIR):
-    os.mkdir(PLUGIN_DIR)
-
 # Set this as our static root dir
 STATIC_ROOT = STATIC_DIR
 
 STATIC_URL = "/static/"
+if SERVER_PATH:
+    STATIC_URL = f"/{SERVER_PATH}/static/"
 
 # Where the sources are stored...
 STATICFILES_DIRS = (BASE_DIR / "static",)
@@ -275,9 +310,8 @@ if not FLAG_CELERY_PRESENT:
 
 # Celery Configuration Options
 CELERY_TIMEZONE = "Europe/Berlin"
-# Celery Configuration
-CELERY_BROKER_URL = "redis://localhost:6379/0"  # Use Redis as message broker
-CELERY_RESULT_BACKEND = "redis://localhost:6379/1"
+CELERY_BROKER_URL = os.environ.get("CELERY_BROKER_URL", "redis://localhost:6379/0")
+CELERY_RESULT_BACKEND = os.environ.get("CELERY_RESULT_BACKEND", "redis://localhost:6379/1")
 CELERY_ACCEPT_CONTENT = ["json"]
 CELERY_TASK_SERIALIZER = "json"
 
@@ -309,22 +343,21 @@ DEFAULT_MODEL_PARAMS = {
     "num_chains": 10,
 }
 
-DEFAULT_MAX_NUMBER_OF_NODES = 30
-DEFAULT_MAX_DEPTH = 5
+DEFAULT_MAX_NUMBER_OF_NODES = 50
+DEFAULT_MAX_DEPTH = 8
 DEFAULT_MODEL_THRESHOLD = 0.25
 
 # Loading Plugins
 PLUGINS_ENABLED = os.environ.get("PLUGINS_ENABLED", "False") == "True"
-if PLUGINS_ENABLED:
-    from utilities.plugin import discover_plugins
-
-    CLASSIFIER_PLUGINS = discover_plugins(_cls=Classifier)
-    PROPERTY_PLUGINS = discover_plugins(_cls=Property)
-    DESCRIPTOR_PLUGINS = discover_plugins(_cls=Descriptor)
+BASE_PLUGINS = os.environ.get("BASE_PLUGINS", None)
+if BASE_PLUGINS:
+    BASE_PLUGINS = BASE_PLUGINS.split(",")
 else:
-    CLASSIFIER_PLUGINS = {}
-    PROPERTY_PLUGINS = {}
-    DESCRIPTOR_PLUGINS = {}
+    BASE_PLUGINS = []
+
+CLASSIFIER_PLUGINS = {}
+PROPERTY_PLUGINS = {}
+DESCRIPTOR_PLUGINS = {}
 
 SENTRY_ENABLED = os.environ.get("SENTRY_ENABLED", "False") == "True"
 if SENTRY_ENABLED:
@@ -348,6 +381,10 @@ if SENTRY_ENABLED:
         before_send=before_send,
     )
 
+IUCLID_EXPORT_ENABLED = os.environ.get("IUCLID_EXPORT_ENABLED", "False") == "True"
+if IUCLID_EXPORT_ENABLED:
+    INSTALLED_APPS.append("epiuclid")
+
 # compile into digestible flags
 FLAGS = {
     "MODEL_BUILDING": MODEL_BUILDING_ENABLED,
@@ -356,6 +393,7 @@ FLAGS = {
     "SENTRY": SENTRY_ENABLED,
     "ENVIFORMER": ENVIFORMER_PRESENT,
     "APPLICABILITY_DOMAIN": APPLICABILITY_DOMAIN_ENABLED,
+    "IUCLID_EXPORT": IUCLID_EXPORT_ENABLED,
 }
 
 # path of the URL are checked via "startswith"
@@ -368,7 +406,6 @@ LOGIN_EXEMPT_URLS = [
     "/o/userinfo/",
     "/password_reset/",
     "/reset/",
-    "/microsoft/",
     "/terms",
     "/privacy",
     "/cookie-policy",
@@ -377,8 +414,13 @@ LOGIN_EXEMPT_URLS = [
     "/careers",
     "/cite",
     "/legal",
+    "/entra/",
+    "/auth/",
 ]
 
+if SERVER_PATH:
+    LOGIN_EXEMPT_URLS = [f"/{SERVER_PATH}{x}" for x in LOGIN_EXEMPT_URLS]
+
 # MS AD/Entra
 MS_ENTRA_ENABLED = os.environ.get("MS_ENTRA_ENABLED", "False") == "True"
 if MS_ENTRA_ENABLED:
@@ -394,3 +436,58 @@ if MS_ENTRA_ENABLED:
 
 # Site ID 10 -> beta.envipath.org
 MATOMO_SITE_ID = os.environ.get("MATOMO_SITE_ID", "10")
+
+# CAP
+CAP_ENABLED = os.environ.get("CAP_ENABLED", "False") == "True"
+CAP_API_BASE = os.environ.get("CAP_API_BASE", None)
+CAP_SITE_KEY = os.environ.get("CAP_SITE_KEY", None)
+CAP_SECRET_KEY = os.environ.get("CAP_SECRET_KEY", None)
+
+# Biotransformer
+BIOTRANSFORMER_ENABLED = os.environ.get("BIOTRANSFORMER_ENABLED", "False") == "True"
+FLAGS["BIOTRANSFORMER"] = BIOTRANSFORMER_ENABLED
+if BIOTRANSFORMER_ENABLED:
+    BIOTRANSFORMER_URL = os.environ.get("BIOTRANSFORMER_URL", None)
+
+# PES
+PES_API_MAPPING = os.environ.get("PES_API_MAPPING", None)
+if PES_API_MAPPING:
+    import json
+    PES_API_MAPPING = json.loads(PES_API_MAPPING)
+else:
+    PES_API_MAPPING = {}
+
+# Entra Groups
+ENTRA_GROUPS = os.environ.get("ENTRA_GROUPS", None)
+if ENTRA_GROUPS:
+    import json
+    ENTRA_GROUPS = json.loads(ENTRA_GROUPS)
+else:
+    ENTRA_GROUPS = {}
+
+ENTRA_SECRET_GROUPS = os.environ.get("ENTRA_SECRET_GROUPS", None)
+if ENTRA_SECRET_GROUPS:
+    import json
+    ENTRA_SECRET_GROUPS = json.loads(ENTRA_SECRET_GROUPS)
+else:
+    ENTRA_SECRET_GROUPS = {}
+
+# PES Data Pools vs Entra Mapping
+DATA_POOL_MAPPING = os.environ.get("DATA_POOL_MAPPING", None)
+if DATA_POOL_MAPPING:
+    import json
+    DATA_POOL_MAPPING = json.loads(DATA_POOL_MAPPING)
+else:
+    DATA_POOL_MAPPING = {}
+
+PROXIES = {}
+if os.environ.get("HTTP_PROXY"):
+    PROXIES["http"] = os.environ.get("HTTP_PROXY")
+    PROXIES["https"] = os.environ.get("HTTPS_PROXY")
+
+# BB4g
+BB4G_URL = os.environ.get("BB4G_URL")
+BB4G_TENANT_ID = os.environ.get("BB4G_TENANT_ID")
+BB4G_CLIENT_ID = os.environ.get("BB4G_CLIENT_ID")
+BB4G_CLIENT_SECRET = os.environ.get("BB4G_CLIENT_SECRET")
+BB4G_SCOPE = os.environ.get("BB4G_SCOPE")

envipath/urls.py

@@ -21,19 +21,27 @@ from django.urls import include, path
 
 from .api import api_v1, api_legacy
 
+PATH_PREFIX = s.SERVER_PATH
+if PATH_PREFIX and not PATH_PREFIX.endswith("/"):
+    PATH_PREFIX += "/"
+
+
 urlpatterns = [
-    path("", include("epdb.urls")),
-    path("admin/", admin.site.urls),
-    path("api/v1/", api_v1.urls),
-    path("api/legacy/", api_legacy.urls),
-    path("o/", include("oauth2_provider.urls", namespace="oauth2_provider")),
+    path(f"{PATH_PREFIX}", include("epdb.urls")),
+    path(f"{PATH_PREFIX}admin/", admin.site.urls),
+    path(f"{PATH_PREFIX}api/v1/", api_v1.urls),
+    path(f"{PATH_PREFIX}api/legacy/", api_legacy.urls),
+    path(f"{PATH_PREFIX}o/", include("oauth2_provider.urls", namespace="oauth2_provider")),
 ]
 
 if "migration" in s.INSTALLED_APPS:
-    urlpatterns.append(path("", include("migration.urls")))
+    urlpatterns.append(path(f"{PATH_PREFIX}", include("migration.urls")))
 
 if s.MS_ENTRA_ENABLED:
-    urlpatterns.append(path("", include("epauth.urls")))
+    urlpatterns.append(path(f"{PATH_PREFIX}", include("epauth.urls")))
+
+if s.TENANT != "public":
+    urlpatterns.append(path(f"{PATH_PREFIX}", include(f"{s.TENANT}.urls")))
 
 # Custom error handlers
 handler400 = "epdb.views.handler400"

epapi/tests/utils/__init__.py

@@ -0,0 +1 @@
+"""Tests for epapi utility modules."""

epapi/tests/utils/test_validation_errors.py

@@ -0,0 +1,218 @@
+"""
+Tests for validation error utilities.
+
+Tests the format_validation_error() and handle_validation_error() functions
+that transform Pydantic validation errors into user-friendly messages.
+"""
+
+from django.test import TestCase, tag
+import json
+from pydantic import BaseModel, ValidationError, field_validator
+from typing import Literal
+
+from ninja.errors import HttpError
+from epapi.utils.validation_errors import format_validation_error, handle_validation_error
+
+
+@tag("api", "utils")
+class ValidationErrorUtilityTests(TestCase):
+    """Test validation error utility functions."""
+
+    def test_format_missing_field_error(self):
+        """Test formatting of missing required field error."""
+
+        # Create a model with required field
+        class TestModel(BaseModel):
+            required_field: str
+
+        # Trigger validation error
+        try:
+            TestModel()
+        except ValidationError as e:
+            errors = e.errors()
+            self.assertEqual(len(errors), 1)
+            formatted = format_validation_error(errors[0])
+            self.assertEqual(formatted, "This field is required")
+
+    def test_format_enum_error(self):
+        """Test formatting of enum validation error."""
+
+        class TestModel(BaseModel):
+            status: Literal["active", "inactive"]
+
+        try:
+            TestModel(status="invalid")
+        except ValidationError as e:
+            errors = e.errors()
+            self.assertEqual(len(errors), 1)
+            formatted = format_validation_error(errors[0])
+            # Literal errors get formatted as "Please enter ..." with the valid options
+            self.assertIn("Please enter", formatted)
+            self.assertIn("active", formatted)
+            self.assertIn("inactive", formatted)
+
+    def test_format_type_errors(self):
+        """Test formatting of type validation errors (string, int, float)."""
+        test_cases = [
+            # (field_type, invalid_value, expected_message)
+            # Note: We don't check exact error_type as Pydantic may use different types
+            # (e.g., int_type vs int_parsing) but we verify the formatted message is correct
+            (str, 123, "Please enter a valid string"),
+            (int, "not_a_number", "Please enter a valid int"),
+            (float, "not_a_float", "Please enter a valid float"),
+        ]
+
+        for field_type, invalid_value, expected_message in test_cases:
+            with self.subTest(field_type=field_type.__name__):
+
+                class TestModel(BaseModel):
+                    field: field_type
+
+                try:
+                    TestModel(field=invalid_value)
+                except ValidationError as e:
+                    errors = e.errors()
+                    self.assertEqual(len(errors), 1)
+                    formatted = format_validation_error(errors[0])
+                    self.assertEqual(formatted, expected_message)
+
+    def test_format_value_error(self):
+        """Test formatting of value error from custom validator."""
+
+        class TestModel(BaseModel):
+            age: int
+
+            @field_validator("age")
+            @classmethod
+            def validate_age(cls, v):
+                if v < 0:
+                    raise ValueError("Age must be positive")
+                return v
+
+        try:
+            TestModel(age=-5)
+        except ValidationError as e:
+            errors = e.errors()
+            self.assertEqual(len(errors), 1)
+            formatted = format_validation_error(errors[0])
+            self.assertEqual(formatted, "Age must be positive")
+
+    def test_format_unknown_error_type_fallback(self):
+        """Test that unknown error types fall back to default formatting."""
+        # Mock an error with an unknown type
+        mock_error = {
+            "type": "unknown_custom_type",
+            "msg": "Input should be a valid email address",
+            "ctx": {},
+        }
+
+        formatted = format_validation_error(mock_error)
+        # Should use the else branch which does replacements on the message
+        self.assertEqual(formatted, "Please enter a valid email address")
+
+    def test_handle_validation_error_structure(self):
+        """Test that handle_validation_error raises HttpError with correct structure."""
+
+        class TestModel(BaseModel):
+            name: str
+            count: int
+
+        try:
+            TestModel(name=123, count="invalid")
+        except ValidationError as e:
+            # handle_validation_error should raise HttpError
+            with self.assertRaises(HttpError) as context:
+                handle_validation_error(e)
+
+            http_error = context.exception
+            self.assertEqual(http_error.status_code, 400)
+
+            # Parse the JSON from the error message
+            error_data = json.loads(http_error.message)
+
+            # Check structure
+            self.assertEqual(error_data["type"], "validation_error")
+            self.assertIn("field_errors", error_data)
+            self.assertIn("message", error_data)
+            self.assertEqual(error_data["message"], "Please correct the errors below")
+
+            # Check that both fields have errors
+            self.assertIn("name", error_data["field_errors"])
+            self.assertIn("count", error_data["field_errors"])
+
+    def test_handle_validation_error_no_pydantic_internals(self):
+        """Test that handle_validation_error doesn't expose Pydantic internals."""
+
+        class TestModel(BaseModel):
+            email: str
+
+        try:
+            TestModel(email=123)
+        except ValidationError as e:
+            with self.assertRaises(HttpError) as context:
+                handle_validation_error(e)
+
+            http_error = context.exception
+            error_data = json.loads(http_error.message)
+            error_str = json.dumps(error_data)
+
+            # Ensure no Pydantic internals are exposed
+            self.assertNotIn("pydantic", error_str.lower())
+            self.assertNotIn("https://errors.pydantic.dev", error_str)
+            self.assertNotIn("loc", error_str)
+
+    def test_handle_validation_error_user_friendly_messages(self):
+        """Test that all error messages are user-friendly."""
+
+        class TestModel(BaseModel):
+            name: str
+            age: int
+            status: Literal["active", "inactive"]
+
+        try:
+            TestModel(name=123, status="invalid")  # Multiple errors
+        except ValidationError as e:
+            with self.assertRaises(HttpError) as context:
+                handle_validation_error(e)
+
+            http_error = context.exception
+            error_data = json.loads(http_error.message)
+
+            # All messages should be user-friendly (contain "Please" or "This field")
+            for field, messages in error_data["field_errors"].items():
+                for message in messages:
+                    # User-friendly messages start with "Please" or "This field"
+                    self.assertTrue(
+                        message.startswith("Please") or message.startswith("This field"),
+                        f"Message '{message}' is not user-friendly",
+                    )
+
+    def test_handle_validation_error_multiple_errors_same_field(self):
+        """Test handling multiple validation errors for the same field."""
+
+        class TestModel(BaseModel):
+            value: int
+
+            @field_validator("value")
+            @classmethod
+            def validate_range(cls, v):
+                if v < 0:
+                    raise ValueError("Must be non-negative")
+                if v > 100:
+                    raise ValueError("Must be at most 100")
+                return v
+
+        # Test with string (type error) - this will fail before the validator runs
+        try:
+            TestModel(value="invalid")
+        except ValidationError as e:
+            with self.assertRaises(HttpError) as context:
+                handle_validation_error(e)
+
+            http_error = context.exception
+            error_data = json.loads(http_error.message)
+
+            # Should have error for 'value' field
+            self.assertIn("value", error_data["field_errors"])
+            self.assertIsInstance(error_data["field_errors"]["value"], list)
+            self.assertGreater(len(error_data["field_errors"]["value"]), 0)

epapi/tests/v1/test_additional_information.py

@@ -0,0 +1,446 @@
+"""
+Tests for Additional Information API endpoints.
+
+Tests CRUD operations on scenario additional information including the new PATCH endpoint.
+"""
+
+from django.test import TestCase, tag
+import json
+from uuid import uuid4
+
+from epdb.logic import PackageManager, UserManager
+from epdb.models import Scenario
+
+
+@tag("api", "additional_information")
+class AdditionalInformationAPITests(TestCase):
+    """Test additional information API endpoints."""
+
+    @classmethod
+    def setUpTestData(cls):
+        """Set up test data: user, package, and scenario."""
+        cls.user = UserManager.create_user(
+            "ai-test-user",
+            "ai-test@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=False,
+            is_active=True,
+        )
+        cls.other_user = UserManager.create_user(
+            "ai-other-user",
+            "ai-other@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=False,
+            is_active=True,
+        )
+        cls.package = PackageManager.create_package(
+            cls.user, "AI Test Package", "Test package for additional information"
+        )
+        # Package owned by other_user (no access for cls.user)
+        cls.other_package = PackageManager.create_package(
+            cls.other_user, "Other Package", "Package without access"
+        )
+        # Create a scenario for testing
+        cls.scenario = Scenario.objects.create(
+            package=cls.package,
+            name="Test Scenario",
+            description="Test scenario for additional information tests",
+            scenario_type="biodegradation",
+            scenario_date="2024-01-01",
+        )
+        cls.other_scenario = Scenario.objects.create(
+            package=cls.other_package,
+            name="Other Scenario",
+            description="Scenario in package without access",
+            scenario_type="biodegradation",
+            scenario_date="2024-01-01",
+        )
+
+    def test_list_all_schemas(self):
+        """Test GET /api/v1/information/schema/ returns all schemas."""
+        self.client.force_login(self.user)
+
+        response = self.client.get("/api/v1/information/schema/")
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertIsInstance(data, dict)
+        # Should have multiple schemas
+        self.assertGreater(len(data), 0)
+        # Each schema should have RJSF format
+        for name, schema in data.items():
+            self.assertIn("schema", schema)
+            self.assertIn("uiSchema", schema)
+            self.assertIn("formData", schema)
+            self.assertIn("groups", schema)
+
+    def test_get_specific_schema(self):
+        """Test GET /api/v1/information/schema/{model_name}/ returns specific schema."""
+        self.client.force_login(self.user)
+
+        # Assuming 'temperature' is a valid model
+        response = self.client.get("/api/v1/information/schema/temperature/")
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertIn("schema", data)
+        self.assertIn("uiSchema", data)
+
+    def test_get_nonexistent_schema_returns_404(self):
+        """Test GET for non-existent schema returns 404."""
+        self.client.force_login(self.user)
+
+        response = self.client.get("/api/v1/information/schema/nonexistent/")
+
+        self.assertEqual(response.status_code, 404)
+
+    def test_list_scenario_information_empty(self):
+        """Test GET /api/v1/scenario/{uuid}/information/ returns empty list initially."""
+        self.client.force_login(self.user)
+
+        response = self.client.get(f"/api/v1/scenario/{self.scenario.uuid}/information/")
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertIsInstance(data, list)
+        self.assertEqual(len(data), 0)
+
+    def test_create_additional_information(self):
+        """Test POST creates additional information."""
+        self.client.force_login(self.user)
+
+        # Create temperature information (assuming temperature model exists)
+        payload = {"interval": {"start": 20, "end": 25}}
+        response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertEqual(data["status"], "created")
+        self.assertIn("uuid", data)
+        self.assertIsNotNone(data["uuid"])
+
+    def test_create_with_invalid_data_returns_400(self):
+        """Test POST with invalid data returns 400 with validation errors."""
+        self.client.force_login(self.user)
+
+        # Invalid data (missing required fields or wrong types)
+        payload = {"invalid_field": "value"}
+        response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 400)
+        data = response.json()
+        # Should have validation error details in 'detail' field
+        self.assertIn("detail", data)
+
+    def test_validation_errors_are_user_friendly(self):
+        """Test that validation errors are user-friendly and field-specific."""
+        self.client.force_login(self.user)
+
+        # Invalid data - wrong type (string instead of number in interval)
+        payload = {"interval": {"start": "not_a_number", "end": 25}}
+        response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 400)
+        data = response.json()
+
+        # Parse the error response - Django Ninja wraps errors in 'detail'
+        error_str = data.get("detail") or data.get("error")
+        self.assertIsNotNone(error_str, "Response should contain error details")
+
+        # Parse the JSON error string
+        error_data = json.loads(error_str)
+
+        # Check structure
+        self.assertEqual(error_data.get("type"), "validation_error")
+        self.assertIn("field_errors", error_data)
+        self.assertIn("message", error_data)
+
+        # Ensure error messages are user-friendly (no Pydantic URLs or technical jargon)
+        error_str = json.dumps(error_data)
+        self.assertNotIn("pydantic", error_str.lower())
+        self.assertNotIn("https://errors.pydantic.dev", error_str)
+        self.assertNotIn("loc", error_str)  # No technical field like 'loc'
+
+        # Check that error message is helpful
+        self.assertIn("Please", error_data["message"])  # User-friendly language
+
+    def test_patch_additional_information(self):
+        """Test PATCH updates existing additional information."""
+        self.client.force_login(self.user)
+
+        # First create an item
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Then update it with PATCH
+        update_payload = {"interval": {"start": 30, "end": 35}}
+        patch_response = self.client.patch(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item_uuid}/",
+            data=json.dumps(update_payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(patch_response.status_code, 200)
+        data = patch_response.json()
+        self.assertEqual(data["status"], "updated")
+        self.assertEqual(data["uuid"], item_uuid)  # UUID preserved
+
+        # Verify the data was updated
+        list_response = self.client.get(f"/api/v1/scenario/{self.scenario.uuid}/information/")
+        items = list_response.json()
+        self.assertEqual(len(items), 1)
+        updated_item = items[0]
+        self.assertEqual(updated_item["uuid"], item_uuid)
+        self.assertEqual(updated_item["data"]["interval"]["start"], 30)
+        self.assertEqual(updated_item["data"]["interval"]["end"], 35)
+
+    def test_patch_nonexistent_item_returns_404(self):
+        """Test PATCH on non-existent item returns 404."""
+        self.client.force_login(self.user)
+
+        fake_uuid = str(uuid4())
+        payload = {"interval": {"start": 30, "end": 35}}
+        response = self.client.patch(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{fake_uuid}/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 404)
+
+    def test_patch_with_invalid_data_returns_400(self):
+        """Test PATCH with invalid data returns 400."""
+        self.client.force_login(self.user)
+
+        # First create an item
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Try to update with invalid data
+        invalid_payload = {"invalid_field": "value"}
+        patch_response = self.client.patch(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item_uuid}/",
+            data=json.dumps(invalid_payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(patch_response.status_code, 400)
+
+    def test_patch_validation_errors_are_user_friendly(self):
+        """Test that PATCH validation errors are user-friendly and field-specific."""
+        self.client.force_login(self.user)
+
+        # First create an item
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Update with invalid data - wrong type (string instead of number in interval)
+        invalid_payload = {"interval": {"start": "not_a_number", "end": 25}}
+        patch_response = self.client.patch(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item_uuid}/",
+            data=json.dumps(invalid_payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(patch_response.status_code, 400)
+        data = patch_response.json()
+
+        # Parse the error response - Django Ninja wraps errors in 'detail'
+        error_str = data.get("detail") or data.get("error")
+        self.assertIsNotNone(error_str, "Response should contain error details")
+
+        # Parse the JSON error string
+        error_data = json.loads(error_str)
+
+        # Check structure
+        self.assertEqual(error_data.get("type"), "validation_error")
+        self.assertIn("field_errors", error_data)
+        self.assertIn("message", error_data)
+
+        # Ensure error messages are user-friendly (no Pydantic URLs or technical jargon)
+        error_str = json.dumps(error_data)
+        self.assertNotIn("pydantic", error_str.lower())
+        self.assertNotIn("https://errors.pydantic.dev", error_str)
+        self.assertNotIn("loc", error_str)  # No technical field like 'loc'
+
+        # Check that error message is helpful
+        self.assertIn("Please", error_data["message"])  # User-friendly language
+
+    def test_delete_additional_information(self):
+        """Test DELETE removes additional information."""
+        self.client.force_login(self.user)
+
+        # Create an item
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Delete it
+        delete_response = self.client.delete(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item_uuid}/"
+        )
+
+        self.assertEqual(delete_response.status_code, 200)
+        data = delete_response.json()
+        self.assertEqual(data["status"], "deleted")
+
+        # Verify deletion
+        list_response = self.client.get(f"/api/v1/scenario/{self.scenario.uuid}/information/")
+        items = list_response.json()
+        self.assertEqual(len(items), 0)
+
+    def test_delete_nonexistent_item_returns_404(self):
+        """Test DELETE on non-existent item returns 404."""
+        self.client.force_login(self.user)
+
+        fake_uuid = str(uuid4())
+        response = self.client.delete(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{fake_uuid}/"
+        )
+
+        self.assertEqual(response.status_code, 404)
+
+    def test_multiple_items_crud(self):
+        """Test creating, updating, and deleting multiple items."""
+        self.client.force_login(self.user)
+
+        # Create first item
+        item1_payload = {"interval": {"start": 20, "end": 25}}
+        response1 = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(item1_payload),
+            content_type="application/json",
+        )
+        item1_uuid = response1.json()["uuid"]
+
+        # Create second item (different type if available, or same type)
+        item2_payload = {"interval": {"start": 30, "end": 35}}
+        response2 = self.client.post(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/temperature/",
+            data=json.dumps(item2_payload),
+            content_type="application/json",
+        )
+        item2_uuid = response2.json()["uuid"]
+
+        # Verify both exist
+        list_response = self.client.get(f"/api/v1/scenario/{self.scenario.uuid}/information/")
+        items = list_response.json()
+        self.assertEqual(len(items), 2)
+
+        # Update first item
+        update_payload = {"interval": {"start": 15, "end": 20}}
+        self.client.patch(
+            f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item1_uuid}/",
+            data=json.dumps(update_payload),
+            content_type="application/json",
+        )
+
+        # Delete second item
+        self.client.delete(f"/api/v1/scenario/{self.scenario.uuid}/information/item/{item2_uuid}/")
+
+        # Verify final state: one item with updated data
+        list_response = self.client.get(f"/api/v1/scenario/{self.scenario.uuid}/information/")
+        items = list_response.json()
+        self.assertEqual(len(items), 1)
+        self.assertEqual(items[0]["uuid"], item1_uuid)
+        self.assertEqual(items[0]["data"]["interval"]["start"], 15)
+
+    def test_list_info_denied_without_permission(self):
+        """User cannot list info for scenario in package they don't have access to"""
+        self.client.force_login(self.user)
+        response = self.client.get(f"/api/v1/scenario/{self.other_scenario.uuid}/information/")
+        self.assertEqual(response.status_code, 403)
+
+    def test_add_info_denied_without_permission(self):
+        """User cannot add info to scenario in package they don't have access to"""
+        self.client.force_login(self.user)
+        payload = {"interval": {"start": 25, "end": 30}}
+        response = self.client.post(
+            f"/api/v1/scenario/{self.other_scenario.uuid}/information/temperature/",
+            json.dumps(payload),
+            content_type="application/json",
+        )
+        self.assertEqual(response.status_code, 403)
+
+    def test_update_info_denied_without_permission(self):
+        """User cannot update info in scenario they don't have access to"""
+        self.client.force_login(self.other_user)
+        # First create an item as other_user
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.other_scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Try to update as user (who doesn't have access)
+        self.client.force_login(self.user)
+        update_payload = {"interval": {"start": 30, "end": 35}}
+        response = self.client.patch(
+            f"/api/v1/scenario/{self.other_scenario.uuid}/information/item/{item_uuid}/",
+            data=json.dumps(update_payload),
+            content_type="application/json",
+        )
+        self.assertEqual(response.status_code, 403)
+
+    def test_delete_info_denied_without_permission(self):
+        """User cannot delete info from scenario they don't have access to"""
+        self.client.force_login(self.other_user)
+        # First create an item as other_user
+        create_payload = {"interval": {"start": 20, "end": 25}}
+        create_response = self.client.post(
+            f"/api/v1/scenario/{self.other_scenario.uuid}/information/temperature/",
+            data=json.dumps(create_payload),
+            content_type="application/json",
+        )
+        item_uuid = create_response.json()["uuid"]
+
+        # Try to delete as user (who doesn't have access)
+        self.client.force_login(self.user)
+        response = self.client.delete(
+            f"/api/v1/scenario/{self.other_scenario.uuid}/information/item/{item_uuid}/"
+        )
+        self.assertEqual(response.status_code, 403)
+
+    def test_nonexistent_scenario_returns_404(self):
+        """Test operations on non-existent scenario return 404."""
+        self.client.force_login(self.user)
+
+        fake_uuid = uuid4()
+        response = self.client.get(f"/api/v1/scenario/{fake_uuid}/information/")
+
+        self.assertEqual(response.status_code, 404)

epapi/tests/v1/test_api_permissions.py

@@ -261,13 +261,6 @@ class GlobalCompoundListPermissionTest(APIPermissionTestBase):
         self.assertEqual(response.status_code, 200)
         payload = response.json()
 
-        # user2 should see compounds from:
-        # - reviewed_package (public)
-        # - unreviewed_package_read (READ permission)
-        # - unreviewed_package_write (WRITE permission)
-        # - unreviewed_package_all (ALL permission)
-        # - group_package (via group membership)
-        # Total: 5 compounds
         self.assertEqual(payload["total_items"], 5)
 
         visible_uuids = {item["uuid"] for item in payload["items"]}
@@ -303,54 +296,6 @@ class GlobalCompoundListPermissionTest(APIPermissionTestBase):
         # user1 owns all packages, so sees all compounds
         self.assertEqual(payload["total_items"], 7)
 
-    def test_read_permission_allows_viewing(self):
-        """READ permission allows viewing compounds."""
-        self.client.force_login(self.user2)
-        response = self.client.get(self.ENDPOINT)
-
-        self.assertEqual(response.status_code, 200)
-        payload = response.json()
-
-        # Check that read_compound is included
-        uuids = [item["uuid"] for item in payload["items"]]
-        self.assertIn(str(self.read_compound.uuid), uuids)
-
-    def test_write_permission_allows_viewing(self):
-        """WRITE permission also allows viewing compounds."""
-        self.client.force_login(self.user2)
-        response = self.client.get(self.ENDPOINT)
-
-        self.assertEqual(response.status_code, 200)
-        payload = response.json()
-
-        # Check that write_compound is included
-        uuids = [item["uuid"] for item in payload["items"]]
-        self.assertIn(str(self.write_compound.uuid), uuids)
-
-    def test_all_permission_allows_viewing(self):
-        """ALL permission allows viewing compounds."""
-        self.client.force_login(self.user2)
-        response = self.client.get(self.ENDPOINT)
-
-        self.assertEqual(response.status_code, 200)
-        payload = response.json()
-
-        # Check that all_compound is included
-        uuids = [item["uuid"] for item in payload["items"]]
-        self.assertIn(str(self.all_compound.uuid), uuids)
-
-    def test_group_permission_allows_viewing(self):
-        """Group membership grants access to group-permitted packages."""
-        self.client.force_login(self.user2)
-        response = self.client.get(self.ENDPOINT)
-
-        self.assertEqual(response.status_code, 200)
-        payload = response.json()
-
-        # Check that group_compound is included
-        uuids = [item["uuid"] for item in payload["items"]]
-        self.assertIn(str(self.group_compound.uuid), uuids)
-
 
 @tag("api", "end2end")
 class PackageScopedCompoundListPermissionTest(APIPermissionTestBase):

epapi/tests/v1/test_contract_get_entities.py

@@ -134,7 +134,7 @@ class BaseTestAPIGetPaginated:
                 f"({self.total_reviewed} <= {self.default_page_size})"
             )
 
-        response = self.client.get(self.global_endpoint, {"page": 2})
+        response = self.client.get(self.global_endpoint, {"page": 2, "review_status": True})
         self.assertEqual(response.status_code, 200)
 
         payload = response.json()

epapi/tests/v1/test_scenario_creation.py

@@ -0,0 +1,301 @@
+"""
+Tests for Scenario Creation Endpoint Error Handling.
+
+Tests comprehensive error handling for POST /api/v1/package/{uuid}/scenario/
+including package not found, permission denied, validation errors, and database errors.
+"""
+
+from django.test import TestCase, tag
+import json
+from uuid import uuid4
+
+from epdb.logic import PackageManager, UserManager
+from epdb.models import Scenario
+
+
+@tag("api", "scenario_creation")
+class ScenarioCreationAPITests(TestCase):
+    """Test scenario creation endpoint error handling."""
+
+    @classmethod
+    def setUpTestData(cls):
+        """Set up test data: users and packages."""
+        cls.user = UserManager.create_user(
+            "scenario-test-user",
+            "scenario-test@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=False,
+            is_active=True,
+        )
+        cls.other_user = UserManager.create_user(
+            "other-user",
+            "other@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=False,
+            is_active=True,
+        )
+        cls.package = PackageManager.create_package(
+            cls.user, "Test Package", "Test package for scenario creation"
+        )
+
+    def test_create_scenario_package_not_found(self):
+        """Test that non-existent package UUID returns 404."""
+        self.client.force_login(self.user)
+
+        fake_uuid = uuid4()
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{fake_uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 404)
+        self.assertIn(f"Package with UUID {fake_uuid} not found", response.json()["detail"])
+
+    def test_create_scenario_insufficient_permissions(self):
+        """Test that unauthorized access returns 403."""
+        self.client.force_login(self.other_user)
+
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 403)
+        self.assertIn("permission", response.json()["detail"].lower())
+
+    def test_create_scenario_invalid_ai_type(self):
+        """Test that unknown additional information type returns 400."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [
+                {"type": "invalid_type_that_does_not_exist", "data": {"some_field": "some_value"}}
+            ],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 400)
+        response_data = response.json()
+        self.assertIn("Validation errors", response_data["detail"])
+
+    def test_create_scenario_validation_error(self):
+        """Test that invalid additional information data returns 400."""
+        self.client.force_login(self.user)
+
+        # Use malformed data structure for an actual AI type
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [
+                {
+                    "type": "invalid_type_name",
+                    "data": None,  # This should cause a validation error
+                }
+            ],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        # Should return 422 for validation errors
+        self.assertEqual(response.status_code, 422)
+
+    def test_create_scenario_success(self):
+        """Test that valid scenario creation returns 200."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertEqual(data["name"], "Test Scenario")
+        self.assertEqual(data["description"], "Test description")
+
+        # Verify scenario was actually created
+        scenario = Scenario.objects.get(name="Test Scenario")
+        self.assertEqual(scenario.package, self.package)
+        self.assertEqual(scenario.scenario_type, "biodegradation")
+
+    def test_create_scenario_auto_name(self):
+        """Test that empty name triggers auto-generation."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "",  # Empty name should be auto-generated
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        # Auto-generated name should follow pattern "Scenario N"
+        self.assertTrue(data["name"].startswith("Scenario "))
+
+    def test_create_scenario_xss_protection(self):
+        """Test that XSS attempts are sanitized."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "<script>alert('xss')</script>Clean Name",
+            "description": "<img src=x onerror=alert('xss')>Description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        # XSS should be cleaned out
+        self.assertNotIn("<script>", data["name"])
+        self.assertNotIn("onerror", data["description"])
+
+    def test_create_scenario_missing_required_field(self):
+        """Test that missing required fields returns validation error."""
+        self.client.force_login(self.user)
+
+        # Missing 'name' field entirely
+        payload = {
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        # Should return 422 for schema validation errors
+        self.assertEqual(response.status_code, 422)
+
+    def test_create_scenario_type_error_in_ai(self):
+        """Test that TypeError in AI instantiation returns 400."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "Test Scenario",
+            "description": "Test description",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [
+                {
+                    "type": "invalid_type_name",
+                    "data": "string instead of dict",  # Wrong type
+                }
+            ],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        # Should return 422 for validation errors
+        self.assertEqual(response.status_code, 422)
+
+    def test_create_scenario_default_values(self):
+        """Test that default values are applied correctly."""
+        self.client.force_login(self.user)
+
+        # Minimal payload with only name
+        payload = {"name": "Minimal Scenario"}
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertEqual(data["name"], "Minimal Scenario")
+        # Check defaults are applied
+        scenario = Scenario.objects.get(name="Minimal Scenario")
+        # Default description from model is "no description"
+        self.assertIn(scenario.description.lower(), ["", "no description"])
+
+    def test_create_scenario_unicode_characters(self):
+        """Test that unicode characters are handled properly."""
+        self.client.force_login(self.user)
+
+        payload = {
+            "name": "Test Scenario 测试 🧪",
+            "description": "Description with émojis and spëcial çhars",
+            "scenario_date": "2024-01-01",
+            "scenario_type": "biodegradation",
+            "additional_information": [],
+        }
+
+        response = self.client.post(
+            f"/api/v1/package/{self.package.uuid}/scenario/",
+            data=json.dumps(payload),
+            content_type="application/json",
+        )
+
+        self.assertEqual(response.status_code, 200)
+        data = response.json()
+        self.assertIn("测试", data["name"])
+        self.assertIn("émojis", data["description"])

epapi/tests/v1/test_schema_generation.py

@@ -0,0 +1,113 @@
+"""
+Property-based tests for schema generation.
+
+Tests that verify schema generation works correctly for all models,
+regardless of their structure.
+"""
+
+import pytest
+from typing import Type
+from pydantic import BaseModel
+
+from envipy_additional_information import registry, EnviPyModel
+from epapi.utils.schema_transformers import build_rjsf_output
+
+
+class TestSchemaGeneration:
+    """Test that all models can generate valid RJSF schemas."""
+
+    @pytest.mark.parametrize("model_name,model_cls", list(registry.list_models().items()))
+    def test_all_models_generate_rjsf(self, model_name: str, model_cls: Type[BaseModel]):
+        """Every model in the registry should generate valid RJSF format."""
+        # Skip non-EnviPyModel classes (parsers, etc.)
+        if not issubclass(model_cls, EnviPyModel):
+            pytest.skip(f"{model_name} is not an EnviPyModel")
+
+        # Should not raise exception
+        result = build_rjsf_output(model_cls)
+
+        # Verify structure
+        assert isinstance(result, dict), f"{model_name}: Result should be a dict"
+        assert "schema" in result, f"{model_name}: Missing 'schema' key"
+        assert "uiSchema" in result, f"{model_name}: Missing 'uiSchema' key"
+        assert "formData" in result, f"{model_name}: Missing 'formData' key"
+        assert "groups" in result, f"{model_name}: Missing 'groups' key"
+
+        # Verify types
+        assert isinstance(result["schema"], dict), f"{model_name}: schema should be dict"
+        assert isinstance(result["uiSchema"], dict), f"{model_name}: uiSchema should be dict"
+        assert isinstance(result["formData"], dict), f"{model_name}: formData should be dict"
+        assert isinstance(result["groups"], list), f"{model_name}: groups should be list"
+
+        # Verify schema has properties
+        assert "properties" in result["schema"], f"{model_name}: schema should have 'properties'"
+        assert isinstance(result["schema"]["properties"], dict), (
+            f"{model_name}: properties should be dict"
+        )
+
+    @pytest.mark.parametrize("model_name,model_cls", list(registry.list_models().items()))
+    def test_ui_schema_matches_schema_fields(self, model_name: str, model_cls: Type[BaseModel]):
+        """uiSchema keys should match schema properties (or be nested for intervals)."""
+        if not issubclass(model_cls, EnviPyModel):
+            pytest.skip(f"{model_name} is not an EnviPyModel")
+
+        result = build_rjsf_output(model_cls)
+        schema_props = set(result["schema"]["properties"].keys())
+        ui_schema_keys = set(result["uiSchema"].keys())
+
+        # uiSchema should have entries for all top-level properties
+        # (intervals may have nested start/end, but the main field should be present)
+        assert ui_schema_keys.issubset(schema_props), (
+            f"{model_name}: uiSchema has keys not in schema: {ui_schema_keys - schema_props}"
+        )
+
+    @pytest.mark.parametrize("model_name,model_cls", list(registry.list_models().items()))
+    def test_groups_is_list_of_strings(self, model_name: str, model_cls: Type[BaseModel]):
+        """Groups should be a list of strings."""
+        if not issubclass(model_cls, EnviPyModel):
+            pytest.skip(f"{model_name} is not an EnviPyModel")
+
+        result = build_rjsf_output(model_cls)
+        groups = result["groups"]
+
+        assert isinstance(groups, list), f"{model_name}: groups should be list"
+        assert all(isinstance(g, str) for g in groups), (
+            f"{model_name}: all groups should be strings, got {groups}"
+        )
+
+    @pytest.mark.parametrize("model_name,model_cls", list(registry.list_models().items()))
+    def test_form_data_matches_schema(self, model_name: str, model_cls: Type[BaseModel]):
+        """formData keys should match schema properties."""
+        if not issubclass(model_cls, EnviPyModel):
+            pytest.skip(f"{model_name} is not an EnviPyModel")
+
+        result = build_rjsf_output(model_cls)
+        schema_props = set(result["schema"]["properties"].keys())
+        form_data_keys = set(result["formData"].keys())
+
+        # formData should only contain keys that are in schema
+        assert form_data_keys.issubset(schema_props), (
+            f"{model_name}: formData has keys not in schema: {form_data_keys - schema_props}"
+        )
+
+
+class TestWidgetTypes:
+    """Test that widget types are valid."""
+
+    @pytest.mark.parametrize("model_name,model_cls", list(registry.list_models().items()))
+    def test_widget_types_are_valid(self, model_name: str, model_cls: Type[BaseModel]):
+        """All widget types in uiSchema should be valid WidgetType values."""
+        from envipy_additional_information.ui_config import WidgetType
+
+        if not issubclass(model_cls, EnviPyModel):
+            pytest.skip(f"{model_name} is not an EnviPyModel")
+
+        result = build_rjsf_output(model_cls)
+        valid_widgets = {wt.value for wt in WidgetType}
+
+        for field_name, ui_config in result["uiSchema"].items():
+            widget = ui_config.get("ui:widget")
+            if widget:
+                assert widget in valid_widgets, (
+                    f"{model_name}.{field_name}: Invalid widget '{widget}'. Valid: {valid_widgets}"
+                )

epapi/tests/v1/test_token_auth.py

@@ -0,0 +1,94 @@
+from datetime import timedelta
+
+from django.test import TestCase, tag
+from django.utils import timezone
+
+from epdb.logic import PackageManager, UserManager
+from epdb.models import APIToken
+
+
+@tag("api", "auth")
+class BearerTokenAuthTests(TestCase):
+    @classmethod
+    def setUpTestData(cls):
+        cls.user = UserManager.create_user(
+            "token-user",
+            "token-user@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=False,
+            is_active=True,
+        )
+
+        default_pkg = cls.user.default_package
+        cls.user.default_package = None
+        cls.user.save()
+        if default_pkg:
+            default_pkg.delete()
+
+        cls.unreviewed_package = PackageManager.create_package(
+            cls.user, "Token Auth Package", "Package for token auth tests"
+        )
+
+    def _auth_header(self, raw_token):
+        return {"HTTP_AUTHORIZATION": f"Bearer {raw_token}"}
+
+    def test_valid_token_allows_access(self):
+        _, raw_token = APIToken.create_token(self.user, name="Valid Token", expires_days=1)
+
+        response = self.client.get("/api/v1/compounds/", **self._auth_header(raw_token))
+
+        self.assertEqual(response.status_code, 200)
+
+    def test_expired_token_rejected(self):
+        token, raw_token = APIToken.create_token(self.user, name="Expired Token", expires_days=1)
+        token.expires_at = timezone.now() - timedelta(days=1)
+        token.save(update_fields=["expires_at"])
+
+        response = self.client.get("/api/v1/compounds/", **self._auth_header(raw_token))
+
+        self.assertEqual(response.status_code, 401)
+
+    def test_inactive_token_rejected(self):
+        token, raw_token = APIToken.create_token(self.user, name="Inactive Token", expires_days=1)
+        token.is_active = False
+        token.save(update_fields=["is_active"])
+
+        response = self.client.get("/api/v1/compounds/", **self._auth_header(raw_token))
+
+        self.assertEqual(response.status_code, 401)
+
+    def test_invalid_token_rejected(self):
+        response = self.client.get("/api/v1/compounds/", HTTP_AUTHORIZATION="Bearer invalid-token")
+
+        self.assertEqual(response.status_code, 401)
+
+    def test_no_token_rejected(self):
+        self.client.logout()
+        response = self.client.get("/api/v1/compounds/")
+
+        self.assertEqual(response.status_code, 401)
+
+    def test_bearer_populates_request_user_for_packages(self):
+        response = self.client.get("/api/v1/packages/")
+        self.assertEqual(response.status_code, 200)
+        payload = response.json()
+        uuids = {item["uuid"] for item in payload["items"]}
+        self.assertNotIn(str(self.unreviewed_package.uuid), uuids)
+
+        _, raw_token = APIToken.create_token(self.user, name="Package Token", expires_days=1)
+        response = self.client.get("/api/v1/packages/", **self._auth_header(raw_token))
+
+        self.assertEqual(response.status_code, 200)
+        payload = response.json()
+        uuids = {item["uuid"] for item in payload["items"]}
+        self.assertIn(str(self.unreviewed_package.uuid), uuids)
+
+    def test_session_auth_still_works_without_bearer(self):
+        self.client.force_login(self.user)
+        response = self.client.get("/api/v1/packages/")
+
+        self.assertEqual(response.status_code, 200)
+        payload = response.json()
+        uuids = {item["uuid"] for item in payload["items"]}
+        self.assertIn(str(self.unreviewed_package.uuid), uuids)

epapi/utils/schema_transformers.py

@@ -0,0 +1,181 @@
+"""
+Schema transformation utilities for converting Pydantic models to RJSF format.
+
+This module provides functions to extract UI configuration from Pydantic models
+and transform them into React JSON Schema Form (RJSF) compatible format.
+"""
+
+from typing import Type, Optional, Any
+
+import jsonref
+from pydantic import BaseModel
+
+from envipy_additional_information.ui_config import UIConfig
+from envipy_additional_information import registry
+
+
+def extract_groups(model_cls: Type[BaseModel]) -> list[str]:
+    """
+    Extract groups from registry-stored group information.
+
+    Args:
+        model_cls: The model class
+
+    Returns:
+        List of group names the model belongs to
+    """
+    return registry.get_groups(model_cls)
+
+
+def extract_ui_metadata(model_cls: Type[BaseModel]) -> dict[str, Any]:
+    """
+    Extract model-level UI metadata from UI class.
+
+    Returns metadata attributes that are NOT UIConfig instances.
+    Common metadata includes: unit, description, title.
+    """
+    metadata: dict[str, Any] = {}
+
+    if not hasattr(model_cls, "UI"):
+        return metadata
+
+    ui_class = getattr(model_cls, "UI")
+
+    # Iterate over all attributes in the UI class
+    for attr_name in dir(ui_class):
+        # Skip private attributes
+        if attr_name.startswith("_"):
+            continue
+
+        # Get the attribute value
+        try:
+            attr_value = getattr(ui_class, attr_name)
+        except AttributeError:
+            continue
+
+        # Skip callables but keep types/classes
+        if callable(attr_value) and not isinstance(attr_value, type):
+            continue
+
+        # Skip UIConfig instances (these are field-level configs, not metadata)
+        # This includes both UIConfig and IntervalConfig
+        if isinstance(attr_value, UIConfig):
+            continue
+
+        metadata[attr_name] = attr_value
+
+    return metadata
+
+
+def extract_ui_config_from_model(model_cls: Type[BaseModel]) -> dict[str, Any]:
+    """
+    Extract UI configuration from model's UI class.
+
+    Returns a dictionary mapping field names to their UI schema configurations.
+    Trusts the config classes to handle their own transformation logic.
+    """
+    ui_configs: dict[str, Any] = {}
+
+    if not hasattr(model_cls, "UI"):
+        return ui_configs
+
+    ui_class = getattr(model_cls, "UI")
+    schema = model_cls.model_json_schema()
+    field_names = schema.get("properties", {}).keys()
+
+    # Extract config for each field
+    for field_name in field_names:
+        # Skip if UI config doesn't exist for this field (field may be hidden from UI)
+        if not hasattr(ui_class, field_name):
+            continue
+
+        ui_config = getattr(ui_class, field_name)
+
+        if isinstance(ui_config, UIConfig):
+            ui_configs[field_name] = ui_config.to_ui_schema_field()
+
+    return ui_configs
+
+
+def build_ui_schema(model_cls: Type[BaseModel]) -> dict:
+    """Generate RJSF uiSchema from model's UI class."""
+    ui_schema = {}
+
+    # Extract field-level UI configs
+    field_configs = extract_ui_config_from_model(model_cls)
+
+    for field_name, config in field_configs.items():
+        ui_schema[field_name] = config
+
+    return ui_schema
+
+
+def build_schema(model_cls: Type[BaseModel]) -> dict[str, Any]:
+    """
+    Build JSON schema from Pydantic model, applying UI metadata.
+
+    Dereferences all $ref pointers to produce fully inlined schema.
+    This ensures the frontend receives schemas with enum values and nested
+    properties fully resolved, without needing client-side ref resolution.
+
+    Extracts model-level metadata from UI class (title, unit, etc.) and applies
+    it to the generated schema. This ensures UI metadata is the single source of truth.
+    """
+    schema = model_cls.model_json_schema()
+
+    # Dereference $ref pointers (inlines $defs) using jsonref
+    # This ensures the frontend receives schemas with enum values and nested
+    # properties fully resolved, currently necessary for client-side rendering.
+    # FIXME: This is a hack to get the schema to work with alpine schema-form.js replace once we migrate to client-side framework.
+    schema = jsonref.replace_refs(schema, proxies=False)
+
+    # Remove $defs section as all refs are now inlined
+    if "$defs" in schema:
+        del schema["$defs"]
+
+    # Extract and apply UI metadata (title, unit, description, etc.)
+    ui_metadata = extract_ui_metadata(model_cls)
+
+    # Apply all metadata consistently as custom properties with x- prefix
+    # This ensures consistency and avoids conflicts with standard JSON Schema properties
+    for key, value in ui_metadata.items():
+        if value is not None:
+            schema[f"x-{key}"] = value
+
+    # Set standard title property from UI metadata for JSON Schema compliance
+    if "title" in ui_metadata:
+        schema["title"] = ui_metadata["title"]
+    elif "label" in ui_metadata:
+        schema["title"] = ui_metadata["label"]
+
+    return schema
+
+
+def build_rjsf_output(model_cls: Type[BaseModel], initial_data: Optional[dict] = None) -> dict:
+    """
+    Main function that returns complete RJSF format.
+
+    Trusts the config classes to handle their own transformation logic.
+    No special-case handling - if a config knows how to transform itself, it will.
+
+    Returns:
+        dict with keys: schema, uiSchema, formData, groups
+    """
+    # Build schema with UI metadata applied
+    schema = build_schema(model_cls)
+
+    # Build UI schema - config classes handle their own transformation
+    ui_schema = build_ui_schema(model_cls)
+
+    # Extract groups from marker interfaces
+    groups = extract_groups(model_cls)
+
+    # Use provided initial_data or empty dict
+    form_data = initial_data if initial_data is not None else {}
+
+    return {
+        "schema": schema,
+        "uiSchema": ui_schema,
+        "formData": form_data,
+        "groups": groups,
+    }

epapi/utils/validation_errors.py

@@ -0,0 +1,82 @@
+"""Shared utilities for handling Pydantic validation errors."""
+
+import json
+from pydantic import ValidationError
+from pydantic_core import ErrorDetails
+from ninja.errors import HttpError
+
+
+def format_validation_error(error: ErrorDetails) -> str:
+    """Format a Pydantic validation error into a user-friendly message.
+
+    Args:
+        error: A Pydantic error details dictionary containing 'msg', 'type', 'ctx', etc.
+
+    Returns:
+        A user-friendly error message string.
+    """
+    msg = error.get("msg") or "Invalid value"
+    error_type = error.get("type") or ""
+
+    # Handle common validation types with friendly messages
+    if error_type == "enum":
+        ctx = error.get("ctx", {})
+        expected = ctx.get("expected", "") if ctx else ""
+        return f"Please select a valid option{': ' + expected if expected else ''}"
+    elif error_type == "literal_error":
+        # Literal errors (like Literal["active", "inactive"])
+        return msg.replace("Input should be ", "Please enter ")
+    elif error_type == "missing":
+        return "This field is required"
+    elif error_type == "string_type":
+        return "Please enter a valid string"
+    elif error_type == "int_type":
+        return "Please enter a valid int"
+    elif error_type == "int_parsing":
+        return "Please enter a valid int"
+    elif error_type == "float_type":
+        return "Please enter a valid float"
+    elif error_type == "float_parsing":
+        return "Please enter a valid float"
+    elif error_type == "value_error":
+        # Strip "Value error, " prefix from custom validator messages
+        return msg.replace("Value error, ", "")
+    else:
+        # Default: use the message from Pydantic but clean it up
+        return msg.replace("Input should be ", "Please enter ").replace("Value error, ", "")
+
+
+def handle_validation_error(e: ValidationError) -> None:
+    """Convert a Pydantic ValidationError into a structured HttpError.
+
+    This function transforms Pydantic validation errors into a JSON structure
+    that the frontend expects for displaying field-level errors.
+
+    Args:
+        e: The Pydantic ValidationError to handle.
+
+    Raises:
+        HttpError: Always raises a 400 error with structured JSON containing
+                   type, field_errors, and message fields.
+    """
+    # Transform Pydantic validation errors into user-friendly format
+    field_errors: dict[str, list[str]] = {}
+    for error in e.errors():
+        # Get the field name from location tuple
+        loc = error.get("loc", ())
+        field = str(loc[-1]) if loc else "root"
+
+        # Format the error message
+        friendly_msg = format_validation_error(error)
+
+        if field not in field_errors:
+            field_errors[field] = []
+        field_errors[field].append(friendly_msg)
+
+    # Return structured error for frontend parsing
+    error_response = {
+        "type": "validation_error",
+        "field_errors": field_errors,
+        "message": "Please correct the errors below",
+    }
+    raise HttpError(400, json.dumps(error_response))

epapi/v1/auth.py

@@ -1,8 +1,34 @@
+import hashlib
+
 from ninja.security import HttpBearer
 from ninja.errors import HttpError
 
+from epdb.models import APIToken
+
 
 class BearerTokenAuth(HttpBearer):
     def authenticate(self, request, token):
-        # FIXME: placeholder; implement it in O(1) time
-        raise HttpError(401, "Invalid or expired token")
+        if token is None:
+            return None
+
+        hashed_token = hashlib.sha256(token.encode()).hexdigest()
+        user = APIToken.authenticate(hashed_token, hashed=True)
+        if not user:
+            raise HttpError(401, "Invalid or expired token")
+
+        request.user = user
+        return user
+
+
+class OptionalBearerTokenAuth:
+    """Bearer auth that allows unauthenticated access.
+
+    Validates the Bearer token if present (401 on invalid token),
+    otherwise lets the request through for anonymous/session access.
+    """
+
+    def __init__(self):
+        self._bearer = BearerTokenAuth()
+
+    def __call__(self, request):
+        return self._bearer(request) or request.user

epapi/v1/dal.py

@@ -1,12 +1,16 @@
+from uuid import UUID
+
+from django.conf import settings as s
 from django.db.models import Model
 from epdb.logic import PackageManager
-from epdb.models import CompoundStructure, User, Package, Compound
-from uuid import UUID
+from epdb.models import CompoundStructure, User, Compound, Scenario
 
 from .errors import EPAPINotFoundError, EPAPIPermissionDeniedError
 
+Package = s.GET_PACKAGE_MODEL()
 
-def get_compound_or_error(user, compound_uuid: UUID):
+
+def get_compound_for_read(user, compound_uuid: UUID):
     """
     Get compound by UUID with permission check.
     """
@@ -23,7 +27,7 @@ def get_compound_or_error(user, compound_uuid: UUID):
     return compound
 
 
-def get_package_or_error(user, package_uuid: UUID):
+def get_package_for_read(user, package_uuid: UUID):
     """
     Get package by UUID with permission check.
     """
@@ -41,14 +45,58 @@ def get_package_or_error(user, package_uuid: UUID):
     return package
 
 
-def get_user_packages_qs(user: User | None):
+def get_package_for_write(user, package_uuid: UUID):
+    """
+    Get package by UUID with permission check.
+    """
+
+    # FIXME: update package manager with custom exceptions to avoid manual checks here
+    try:
+        package = Package.objects.get(uuid=package_uuid)
+    except Package.DoesNotExist:
+        raise EPAPINotFoundError(f"Package with UUID {package_uuid} not found")
+
+    # FIXME: optimize package manager to exclusively work with UUIDs
+    if not user or user.is_anonymous or not PackageManager.writable(user, package):
+        raise EPAPIPermissionDeniedError("Insufficient permissions to access this package.")
+
+    return package
+
+
+def get_scenario_for_read(user, scenario_uuid: UUID):
+    """Get scenario by UUID with read permission check."""
+    try:
+        scenario = Scenario.objects.select_related("package").get(uuid=scenario_uuid)
+    except Scenario.DoesNotExist:
+        raise EPAPINotFoundError(f"Scenario with UUID {scenario_uuid} not found")
+
+    if not user or user.is_anonymous or not PackageManager.readable(user, scenario.package):
+        raise EPAPIPermissionDeniedError("Insufficient permissions to access this scenario.")
+
+    return scenario
+
+
+def get_scenario_for_write(user, scenario_uuid: UUID):
+    """Get scenario by UUID with write permission check."""
+    try:
+        scenario = Scenario.objects.select_related("package").get(uuid=scenario_uuid)
+    except Scenario.DoesNotExist:
+        raise EPAPINotFoundError(f"Scenario with UUID {scenario_uuid} not found")
+
+    if not user or user.is_anonymous or not PackageManager.writable(user, scenario.package):
+        raise EPAPIPermissionDeniedError("Insufficient permissions to modify this scenario.")
+
+    return scenario
+
+
+def get_user_packages_for_read(user: User | None):
     """Get all packages readable by the user."""
     if not user or user.is_anonymous:
         return PackageManager.get_reviewed_packages()
     return PackageManager.get_all_readable_packages(user, include_reviewed=True)
 
 
-def get_user_entities_qs(model_class: Model, user: User | None):
+def get_user_entities_for_read(model_class: Model, user: User | None):
     """Build queryset for reviewed package entities."""
 
     if not user or user.is_anonymous:
@@ -60,16 +108,14 @@ def get_user_entities_qs(model_class: Model, user: User | None):
     return qs
 
 
-def get_package_scoped_entities_qs(
-    model_class: Model, package_uuid: UUID, user: User | None = None
-):
+def get_package_entities_for_read(model_class: Model, package_uuid: UUID, user: User | None = None):
     """Build queryset for specific package entities."""
-    package = get_package_or_error(user, package_uuid)
+    package = get_package_for_read(user, package_uuid)
     qs = model_class.objects.filter(package=package).select_related("package")
     return qs
 
 
-def get_user_structures_qs(user: User | None):
+def get_user_structure_for_read(user: User | None):
     """Build queryset for structures accessible to the user (via compound->package)."""
 
     if not user or user.is_anonymous:
@@ -83,13 +129,13 @@ def get_user_structures_qs(user: User | None):
     return qs
 
 
-def get_package_compound_scoped_structure_qs(
+def get_package_compound_structure_for_read(
     package_uuid: UUID, compound_uuid: UUID, user: User | None = None
 ):
     """Build queryset for specific package compound structures."""
 
-    get_package_or_error(user, package_uuid)
-    compound = get_compound_or_error(user, compound_uuid)
+    get_package_for_read(user, package_uuid)
+    compound = get_compound_for_read(user, compound_uuid)
 
     qs = CompoundStructure.objects.filter(compound=compound).select_related("compound__package")
     return qs

epapi/v1/endpoints/additional_information.py

@@ -0,0 +1,174 @@
+from ninja import Router, Body
+from ninja.errors import HttpError
+from uuid import UUID
+from pydantic import ValidationError
+from typing import Dict, Any
+import logging
+
+from envipy_additional_information import registry
+from envipy_additional_information.groups import GroupEnum
+from epapi.utils.schema_transformers import build_rjsf_output
+from epapi.utils.validation_errors import handle_validation_error
+from epdb.models import AdditionalInformation
+from ..dal import get_scenario_for_read, get_scenario_for_write
+
+logger = logging.getLogger(__name__)
+
+router = Router(tags=["Additional Information"])
+
+
+@router.get("/information/schema/")
+def list_all_schemas(request):
+    """Return all schemas in RJSF format with lowercase class names as keys."""
+    result = {}
+    for name, cls in registry.list_models().items():
+        try:
+            result[name] = build_rjsf_output(cls)
+        except Exception as e:
+            logger.warning(f"Failed to generate schema for {name}: {e}")
+            continue
+    return result
+
+
+@router.get("/information/schema/{model_name}/")
+def get_model_schema(request, model_name: str):
+    """Return RJSF schema for specific model."""
+    cls = registry.get_model(model_name.lower())
+    if not cls:
+        raise HttpError(404, f"Unknown model: {model_name}")
+    return build_rjsf_output(cls)
+
+
+@router.get("/scenario/{uuid:scenario_uuid}/information/")
+def list_scenario_info(request, scenario_uuid: UUID):
+    """List all additional information for a scenario"""
+    scenario = get_scenario_for_read(request.user, scenario_uuid)
+
+    result = []
+
+    for ai in AdditionalInformation.objects.filter(scenario=scenario):
+        result.append(
+            {
+                "type": ai.get().__class__.__name__,
+                "uuid": getattr(ai, "uuid", None),
+                "data": ai.data,
+                "attach_object": ai.content_object.simple_json() if ai.content_object else None,
+            }
+        )
+    return result
+
+
+@router.post("/scenario/{uuid:scenario_uuid}/information/{model_name}/")
+def add_scenario_info(
+    request, scenario_uuid: UUID, model_name: str, payload: Dict[str, Any] = Body(...)
+):
+    """Add new additional information to scenario"""
+    cls = registry.get_model(model_name.lower())
+    if not cls:
+        raise HttpError(404, f"Unknown model: {model_name}")
+
+    try:
+        instance = cls(**payload)  # Pydantic validates
+    except ValidationError as e:
+        handle_validation_error(e)
+
+    scenario = get_scenario_for_write(request.user, scenario_uuid)
+
+    # Model method now returns the UUID
+    created_uuid = scenario.add_additional_information(instance)
+
+    return {"status": "created", "uuid": created_uuid}
+
+
+@router.patch("/scenario/{uuid:scenario_uuid}/information/item/{uuid:ai_uuid}/")
+def update_scenario_info(
+    request, scenario_uuid: UUID, ai_uuid: UUID, payload: Dict[str, Any] = Body(...)
+):
+    """Update existing additional information for a scenario"""
+    scenario = get_scenario_for_write(request.user, scenario_uuid)
+    ai_uuid_str = str(ai_uuid)
+
+    ai = AdditionalInformation.objects.filter(uuid=ai_uuid_str, scenario=scenario)
+
+    if not ai.exists():
+        raise HttpError(404, f"Additional information with UUID {ai_uuid} not found")
+
+    ai = ai.first()
+
+    # Get the model class for validation
+    cls = registry.get_model(ai.type.lower())
+    if not cls:
+        raise HttpError(500, f"Unknown model type in data: {ai.type}")
+
+    # Validate the payload against the model
+    try:
+        instance = cls(**payload)
+    except ValidationError as e:
+        handle_validation_error(e)
+
+    # Use model method for update
+    try:
+        scenario.update_additional_information(ai_uuid_str, instance)
+    except ValueError as e:
+        raise HttpError(404, str(e))
+
+    return {"status": "updated", "uuid": ai_uuid_str}
+
+
+@router.delete("/scenario/{uuid:scenario_uuid}/information/item/{uuid:ai_uuid}/")
+def delete_scenario_info(request, scenario_uuid: UUID, ai_uuid: UUID):
+    """Delete additional information from scenario"""
+    scenario = get_scenario_for_write(request.user, scenario_uuid)
+
+    try:
+        scenario.remove_additional_information(str(ai_uuid))
+    except ValueError as e:
+        raise HttpError(404, str(e))
+
+    return {"status": "deleted"}
+
+
+@router.get("/information/groups/")
+def list_groups(request):
+    """Return list of available group names."""
+    return {"groups": GroupEnum.values()}
+
+
+@router.get("/information/groups/{group_name}/")
+def get_group_models(request, group_name: str):
+    """
+    Return models for a specific group organized by subcategory.
+
+    Args:
+        group_name: One of "sludge", "soil", or "sediment" (string)
+
+    Returns:
+        Dictionary with subcategories (exp, spike, comp, misc, or group name)
+        as keys and lists of model info as values
+    """
+    # Convert string to enum (raises ValueError if invalid)
+    try:
+        group_enum = GroupEnum(group_name)
+    except ValueError:
+        valid = ", ".join(GroupEnum.values())
+        raise HttpError(400, f"Invalid group '{group_name}'. Valid: {valid}")
+
+    try:
+        group_data = registry.collect_group(group_enum)
+    except (ValueError, TypeError) as e:
+        raise HttpError(400, str(e))
+
+    result = {}
+    for subcategory, models in group_data.items():
+        result[subcategory] = [
+            {
+                "name": cls.__name__.lower(),
+                "class": cls.__name__,
+                "title": getattr(cls.UI, "title", cls.__name__)
+                if hasattr(cls, "UI")
+                else cls.__name__,
+            }
+            for cls in models
+        ]
+
+    return result

epapi/v1/endpoints/compounds.py

@@ -6,7 +6,7 @@ from uuid import UUID
 from epdb.models import Compound
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import CompoundOutSchema, ReviewStatusFilter
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..dal import get_user_entities_for_read, get_package_entities_for_read
 
 router = Router()
 
@@ -21,7 +21,7 @@ def list_all_compounds(request):
     """
     List all compounds from reviewed packages.
     """
-    return get_user_entities_qs(Compound, request.user).order_by("name").all()
+    return get_user_entities_for_read(Compound, request.user).order_by("name").all()
 
 
 @router.get(
@@ -38,4 +38,4 @@ def list_package_compounds(request, package_uuid: UUID):
     List all compounds for a specific package.
     """
     user = request.user
-    return get_package_scoped_entities_qs(Compound, package_uuid, user).order_by("name").all()
+    return get_package_entities_for_read(Compound, package_uuid, user).order_by("name").all()

epapi/v1/endpoints/groups.py

@@ -0,0 +1,23 @@
+from django.conf import settings as s
+from ninja import Router
+from ninja_extra.pagination import paginate
+
+from epdb.logic import GroupManager
+
+from ..pagination import EnhancedPageNumberPagination
+from ..schemas import GroupOutSchema
+
+router = Router()
+
+
+@router.get("/groups/", response=EnhancedPageNumberPagination.Output[GroupOutSchema])
+@paginate(
+    EnhancedPageNumberPagination,
+    page_size=s.API_PAGINATION_DEFAULT_PAGE_SIZE,
+)
+def list_all_groups(request):
+    """
+    List all groups the user has access to.
+    """
+    user = request.user
+    return GroupManager.get_groups(user)

epapi/v1/endpoints/models.py

@@ -6,7 +6,7 @@ from uuid import UUID
 from epdb.models import EPModel
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import ModelOutSchema, ReviewStatusFilter
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..dal import get_user_entities_for_read, get_package_entities_for_read
 
 router = Router()
 
@@ -21,7 +21,7 @@ def list_all_models(request):
     """
     List all models from reviewed packages.
     """
-    return get_user_entities_qs(EPModel, request.user).order_by("name").all()
+    return get_user_entities_for_read(EPModel, request.user).order_by("name").all()
 
 
 @router.get(
@@ -38,4 +38,4 @@ def list_package_models(request, package_uuid: UUID):
     List all models for a specific package.
     """
     user = request.user
-    return get_package_scoped_entities_qs(EPModel, package_uuid, user).order_by("name").all()
+    return get_package_entities_for_read(EPModel, package_uuid, user).order_by("name").all()

epapi/v1/endpoints/packages.py

@@ -3,7 +3,8 @@ from ninja import Router
 from ninja_extra.pagination import paginate
 import logging
 
-from ..dal import get_user_packages_qs
+from ..auth import OptionalBearerTokenAuth
+from ..dal import get_user_packages_for_read
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import PackageOutSchema, SelfReviewStatusFilter
 
@@ -11,7 +12,11 @@ router = Router()
 logger = logging.getLogger(__name__)
 
 
-@router.get("/packages/", response=EnhancedPageNumberPagination.Output[PackageOutSchema], auth=None)
+@router.get(
+    "/packages/",
+    response=EnhancedPageNumberPagination.Output[PackageOutSchema],
+    auth=OptionalBearerTokenAuth(),
+)
 @paginate(
     EnhancedPageNumberPagination,
     page_size=s.API_PAGINATION_DEFAULT_PAGE_SIZE,
@@ -23,5 +28,5 @@ def list_all_packages(request):
 
     """
     user = request.user
-    qs = get_user_packages_qs(user)
+    qs = get_user_packages_for_read(user)
     return qs.order_by("name").all()

epapi/v1/endpoints/pathways.py

@@ -6,7 +6,7 @@ from uuid import UUID
 from epdb.models import Pathway
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import PathwayOutSchema, ReviewStatusFilter
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..dal import get_user_entities_for_read, get_package_entities_for_read
 
 router = Router()
 
@@ -22,7 +22,7 @@ def list_all_pathways(request):
     List all pathways from reviewed packages.
     """
     user = request.user
-    return get_user_entities_qs(Pathway, user).order_by("name").all()
+    return get_user_entities_for_read(Pathway, user).order_by("name").all()
 
 
 @router.get(
@@ -39,4 +39,4 @@ def list_package_pathways(request, package_uuid: UUID):
     List all pathways for a specific package.
     """
     user = request.user
-    return get_package_scoped_entities_qs(Pathway, package_uuid, user).order_by("name").all()
+    return get_package_entities_for_read(Pathway, package_uuid, user).order_by("name").all()

epapi/v1/endpoints/reactions.py

@@ -6,7 +6,7 @@ from uuid import UUID
 from epdb.models import Reaction
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import ReactionOutSchema, ReviewStatusFilter
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..dal import get_user_entities_for_read, get_package_entities_for_read
 
 router = Router()
 
@@ -22,7 +22,7 @@ def list_all_reactions(request):
     List all reactions from reviewed packages.
     """
     user = request.user
-    return get_user_entities_qs(Reaction, user).order_by("name").all()
+    return get_user_entities_for_read(Reaction, user).order_by("name").all()
 
 
 @router.get(
@@ -39,4 +39,4 @@ def list_package_reactions(request, package_uuid: UUID):
     List all reactions for a specific package.
     """
     user = request.user
-    return get_package_scoped_entities_qs(Reaction, package_uuid, user).order_by("name").all()
+    return get_package_entities_for_read(Reaction, package_uuid, user).order_by("name").all()

epapi/v1/endpoints/rules.py

@@ -6,7 +6,7 @@ from uuid import UUID
 from epdb.models import Rule
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import ReviewStatusFilter, RuleOutSchema
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..dal import get_user_entities_for_read, get_package_entities_for_read
 
 router = Router()
 
@@ -22,7 +22,7 @@ def list_all_rules(request):
     List all rules from reviewed packages.
     """
     user = request.user
-    return get_user_entities_qs(Rule, user).order_by("name").all()
+    return get_user_entities_for_read(Rule, user).order_by("name").all()
 
 
 @router.get(
@@ -39,4 +39,4 @@ def list_package_rules(request, package_uuid: UUID):
     List all rules for a specific package.
     """
     user = request.user
-    return get_package_scoped_entities_qs(Rule, package_uuid, user).order_by("name").all()
+    return get_package_entities_for_read(Rule, package_uuid, user).order_by("name").all()

epapi/v1/endpoints/scenarios.py

@@ -1,12 +1,25 @@
 from django.conf import settings as s
-from ninja import Router
+from django.db import IntegrityError, OperationalError, DatabaseError
+from ninja import Router, Body
+from ninja.errors import HttpError
 from ninja_extra.pagination import paginate
 from uuid import UUID
+from pydantic import ValidationError
+import logging
+import json
 
 from epdb.models import Scenario
+from epdb.views import _anonymous_or_real
 from ..pagination import EnhancedPageNumberPagination
-from ..schemas import ReviewStatusFilter, ScenarioOutSchema
-from ..dal import get_user_entities_qs, get_package_scoped_entities_qs
+from ..schemas import (
+    ReviewStatusFilter,
+    ScenarioOutSchema,
+    ScenarioCreateSchema,
+)
+from ..dal import get_user_entities_for_read, get_package_entities_for_read, get_package_for_write
+from envipy_additional_information import registry
+
+logger = logging.getLogger(__name__)
 
 router = Router()
 
@@ -19,7 +32,8 @@ router = Router()
 )
 def list_all_scenarios(request):
     user = request.user
-    return get_user_entities_qs(Scenario, user).order_by("name").all()
+    items = get_user_entities_for_read(Scenario, user)
+    return items.order_by("name").all()
 
 
 @router.get(
@@ -33,4 +47,83 @@ def list_all_scenarios(request):
 )
 def list_package_scenarios(request, package_uuid: UUID):
     user = request.user
-    return get_package_scoped_entities_qs(Scenario, package_uuid, user).order_by("name").all()
+    items = get_package_entities_for_read(Scenario, package_uuid, user)
+    return items.order_by("name").all()
+
+
+@router.post("/package/{uuid:package_uuid}/scenario/", response=ScenarioOutSchema)
+def create_scenario(request, package_uuid: UUID, payload: ScenarioCreateSchema = Body(...)):
+    """Create a new scenario with optional additional information."""
+    user = _anonymous_or_real(request)
+
+    try:
+        current_package = get_package_for_write(user, package_uuid)
+    except ValueError as e:
+        error_msg = str(e)
+        if "does not exist" in error_msg:
+            raise HttpError(404, f"Package not found: {package_uuid}")
+        elif "Insufficient permissions" in error_msg:
+            raise HttpError(403, "You do not have permission to access this package")
+        else:
+            logger.error(f"Unexpected ValueError from get_package_by_id: {error_msg}")
+            raise HttpError(400, "Invalid package request")
+
+    # Build additional information models from payload
+    additional_information_models = []
+    validation_errors = []
+
+    for ai_item in payload.additional_information:
+        # Get model class from registry
+        model_cls = registry.get_model(ai_item.type.lower())
+        if not model_cls:
+            validation_errors.append(f"Unknown additional information type: {ai_item.type}")
+            continue
+
+        try:
+            # Validate and create model instance
+            instance = model_cls(**ai_item.data)
+            additional_information_models.append(instance)
+        except ValidationError as e:
+            # Collect validation errors to return to user
+            error_messages = [err.get("msg", "Validation error") for err in e.errors()]
+            validation_errors.append(f"{ai_item.type}: {', '.join(error_messages)}")
+        except (TypeError, AttributeError, KeyError) as e:
+            logger.warning(f"Failed to instantiate {ai_item.type} model: {str(e)}")
+            validation_errors.append(f"{ai_item.type}: Invalid data structure - {str(e)}")
+        except Exception as e:
+            logger.error(f"Unexpected error instantiating {ai_item.type}: {str(e)}")
+            validation_errors.append(f"{ai_item.type}: Failed to process - please check your data")
+
+    # If there are validation errors, return them
+    if validation_errors:
+        raise HttpError(
+            400,
+            json.dumps(
+                {
+                    "error": "Validation errors in additional information",
+                    "details": validation_errors,
+                }
+            ),
+        )
+
+    # Create scenario using the existing Scenario.create method
+    try:
+        new_scenario = Scenario.create(
+            package=current_package,
+            name=payload.name,
+            description=payload.description,
+            scenario_date=payload.scenario_date,
+            scenario_type=payload.scenario_type,
+            additional_information=additional_information_models,
+        )
+    except IntegrityError as e:
+        logger.error(f"Database integrity error creating scenario: {str(e)}")
+        raise HttpError(400, "Scenario creation failed - data constraint violation")
+    except OperationalError as e:
+        logger.error(f"Database operational error creating scenario: {str(e)}")
+        raise HttpError(503, "Database temporarily unavailable - please try again")
+    except (DatabaseError, AttributeError) as e:
+        logger.error(f"Error creating scenario: {str(e)}")
+        raise HttpError(500, "Failed to create scenario due to database error")
+
+    return new_scenario

epapi/v1/endpoints/settings.py

@@ -0,0 +1,23 @@
+from django.conf import settings as s
+from ninja import Router
+from ninja_extra.pagination import paginate
+
+from epdb.logic import SettingManager
+
+from ..pagination import EnhancedPageNumberPagination
+from ..schemas import SettingOutSchema
+
+router = Router()
+
+
+@router.get("/settings/", response=EnhancedPageNumberPagination.Output[SettingOutSchema])
+@paginate(
+    EnhancedPageNumberPagination,
+    page_size=s.API_PAGINATION_DEFAULT_PAGE_SIZE,
+)
+def list_all_settings(request):
+    """
+    List all settings the user has access to.
+    """
+    user = request.user
+    return SettingManager.get_all_settings(user)

epapi/v1/endpoints/structure.py

@@ -6,8 +6,8 @@ from uuid import UUID
 from ..pagination import EnhancedPageNumberPagination
 from ..schemas import CompoundStructureOutSchema, StructureReviewStatusFilter
 from ..dal import (
-    get_user_structures_qs,
-    get_package_compound_scoped_structure_qs,
+    get_user_structure_for_read,
+    get_package_compound_structure_for_read,
 )
 
 router = Router()
@@ -26,7 +26,7 @@ def list_all_structures(request):
     List all structures from all packages.
     """
     user = request.user
-    return get_user_structures_qs(user).order_by("name").all()
+    return get_user_structure_for_read(user).order_by("name").all()
 
 
 @router.get(
@@ -44,7 +44,7 @@ def list_package_structures(request, package_uuid: UUID, compound_uuid: UUID):
     """
     user = request.user
     return (
-        get_package_compound_scoped_structure_qs(package_uuid, compound_uuid, user)
+        get_package_compound_structure_for_read(package_uuid, compound_uuid, user)
         .order_by("name")
         .all()
     )

epapi/v1/interfaces/__init__.py

@@ -0,0 +1,3 @@
+"""
+Service interfaces: each subdirectory defines the full boundary contract between enviPy and feature-flagged apps. DTOs and projections are shared concerns to avoid direct ORM access.
+"""

epapi/v1/interfaces/iuclid/dto.py

@@ -0,0 +1,58 @@
+from dataclasses import dataclass, field
+from uuid import UUID
+
+
+@dataclass(frozen=True)
+class PathwayCompoundDTO:
+    pk: int
+    name: str
+    smiles: str | None = None
+    cas_number: str | None = None
+    ec_number: str | None = None
+
+
+@dataclass(frozen=True)
+class PathwayScenarioDTO:
+    scenario_uuid: UUID
+    name: str
+    additional_info: list = field(default_factory=list)  # EnviPyModel instances
+
+
+@dataclass(frozen=True)
+class PathwayNodeDTO:
+    node_uuid: UUID
+    compound_pk: int
+    name: str
+    depth: int
+    smiles: str | None = None
+    cas_number: str | None = None
+    ec_number: str | None = None
+    additional_info: list = field(default_factory=list)  # EnviPyModel instances
+    scenarios: list[PathwayScenarioDTO] = field(default_factory=list)
+
+
+@dataclass(frozen=True)
+class PathwayEdgeDTO:
+    edge_uuid: UUID
+    start_compound_pks: list[int] = field(default_factory=list)
+    end_compound_pks: list[int] = field(default_factory=list)
+    probability: float | None = None
+
+
+@dataclass(frozen=True)
+class PathwayModelInfoDTO:
+    model_name: str | None = None
+    model_uuid: UUID | None = None
+    software_name: str | None = None
+    software_version: str | None = None
+
+
+@dataclass(frozen=True)
+class PathwayExportDTO:
+    pathway_uuid: UUID
+    pathway_name: str
+    compounds: list[PathwayCompoundDTO] = field(default_factory=list)
+    nodes: list[PathwayNodeDTO] = field(default_factory=list)
+    edges: list[PathwayEdgeDTO] = field(default_factory=list)
+    root_compound_pks: list[int] = field(default_factory=list)
+    model_info: PathwayModelInfoDTO | None = None

epapi/v1/interfaces/iuclid/projections.py

@@ -0,0 +1,142 @@
+from uuid import UUID
+
+from epdb.logic import PackageManager
+from epdb.models import Pathway
+
+from epapi.v1.errors import EPAPINotFoundError, EPAPIPermissionDeniedError
+
+from .dto import (
+    PathwayCompoundDTO,
+    PathwayEdgeDTO,
+    PathwayExportDTO,
+    PathwayModelInfoDTO,
+    PathwayNodeDTO,
+    PathwayScenarioDTO,
+)
+
+
+def get_pathway_for_iuclid_export(user, pathway_uuid: UUID) -> PathwayExportDTO:
+    """Return pathway data projected into DTOs for the IUCLID export consumer."""
+    try:
+        pathway = (
+            Pathway.objects.select_related("package", "setting", "setting__model")
+            .prefetch_related(
+                "node_set__default_node_label__compound__external_identifiers__database",
+                "node_set__scenarios",
+                "edge_set__start_nodes__default_node_label__compound",
+                "edge_set__end_nodes__default_node_label__compound",
+            )
+            .get(uuid=pathway_uuid)
+        )
+    except Pathway.DoesNotExist:
+        raise EPAPINotFoundError(f"Pathway with UUID {pathway_uuid} not found")
+
+    if not user or user.is_anonymous or not PackageManager.readable(user, pathway.package):
+        raise EPAPIPermissionDeniedError("Insufficient permissions to access this pathway.")
+
+    nodes: list[PathwayNodeDTO] = []
+    edges: list[PathwayEdgeDTO] = []
+    compounds_by_pk: dict[int, PathwayCompoundDTO] = {}
+    root_compound_pks: list[int] = []
+
+    for node in pathway.node_set.all().order_by("depth", "pk"):
+        cs = node.default_node_label
+        if cs is None:
+            continue
+        compound = cs.compound
+
+        cas_number = None
+        ec_number = None
+        for ext_id in compound.external_identifiers.all():
+            db_name = ext_id.database.name if ext_id.database else None
+            if db_name == "CAS" and cas_number is None:
+                cas_number = ext_id.identifier_value
+            elif db_name == "EC" and ec_number is None:
+                ec_number = ext_id.identifier_value
+
+        ai_for_node = []
+        scenario_entries: list[PathwayScenarioDTO] = []
+        for scenario in sorted(node.scenarios.all(), key=lambda item: item.pk):
+            ai_for_scenario = list(scenario.get_additional_information(direct_only=True))
+            ai_for_node.extend(ai_for_scenario)
+            scenario_entries.append(
+                PathwayScenarioDTO(
+                    scenario_uuid=scenario.uuid,
+                    name=scenario.name,
+                    additional_info=ai_for_scenario,
+                )
+            )
+
+        nodes.append(
+            PathwayNodeDTO(
+                node_uuid=node.uuid,
+                compound_pk=compound.pk,
+                name=compound.name,
+                depth=node.depth,
+                smiles=cs.smiles,
+                cas_number=cas_number,
+                ec_number=ec_number,
+                additional_info=ai_for_node,
+                scenarios=scenario_entries,
+            )
+        )
+
+        if node.depth == 0 and compound.pk not in root_compound_pks:
+            root_compound_pks.append(compound.pk)
+
+        if compound.pk not in compounds_by_pk:
+            compounds_by_pk[compound.pk] = PathwayCompoundDTO(
+                pk=compound.pk,
+                name=compound.name,
+                smiles=cs.smiles,
+                cas_number=cas_number,
+                ec_number=ec_number,
+            )
+
+    for edge in pathway.edge_set.all():
+        start_compounds = {
+            n.default_node_label.compound.pk
+            for n in edge.start_nodes.all()
+            if n.default_node_label is not None
+        }
+        end_compounds = {
+            n.default_node_label.compound.pk
+            for n in edge.end_nodes.all()
+            if n.default_node_label is not None
+        }
+
+        probability = None
+        if edge.kv and edge.kv.get("probability") is not None:
+            try:
+                probability = float(edge.kv.get("probability"))
+            except (TypeError, ValueError):
+                probability = None
+
+        edges.append(
+            PathwayEdgeDTO(
+                edge_uuid=edge.uuid,
+                start_compound_pks=sorted(start_compounds),
+                end_compound_pks=sorted(end_compounds),
+                probability=probability,
+            )
+        )
+
+    model_info = None
+    if pathway.setting and pathway.setting.model:
+        model = pathway.setting.model
+        model_info = PathwayModelInfoDTO(
+            model_name=model.get_name(),
+            model_uuid=model.uuid,
+            software_name="enviPath",
+            software_version=None,
+        )
+
+    return PathwayExportDTO(
+        pathway_uuid=pathway.uuid,
+        pathway_name=pathway.get_name(),
+        compounds=list(compounds_by_pk.values()),
+        nodes=nodes,
+        edges=edges,
+        root_compound_pks=root_compound_pks,
+        model_info=model_info,
+    )

epapi/v1/router.py

@@ -1,7 +1,21 @@
 from ninja import Router
 from ninja.security import SessionAuth
+
+from envipath import settings as s
 from .auth import BearerTokenAuth
-from .endpoints import packages, scenarios, compounds, rules, reactions, pathways, models, structure
+from .endpoints import (
+    packages,
+    scenarios,
+    compounds,
+    rules,
+    reactions,
+    pathways,
+    models,
+    structure,
+    additional_information,
+    settings,
+    groups,
+)
 
 # Main router with authentication
 router = Router(
@@ -20,3 +34,11 @@ router.add_router("", reactions.router)
 router.add_router("", pathways.router)
 router.add_router("", models.router)
 router.add_router("", structure.router)
+router.add_router("", additional_information.router)
+router.add_router("", settings.router)
+router.add_router("", groups.router)
+
+if s.IUCLID_EXPORT_ENABLED:
+    from epiuclid.api import router as iuclid_router
+
+    router.add_router("", iuclid_router)

epapi/v1/schemas.py

@@ -1,5 +1,5 @@
 from ninja import FilterSchema, FilterLookup, Schema
-from typing import Annotated, Optional
+from typing import Annotated, Optional, List, Dict, Any
 from uuid import UUID
 
 
@@ -51,6 +51,23 @@ class ScenarioOutSchema(PackageEntityOutSchema):
     pass
 
 
+class AdditionalInformationItemSchema(Schema):
+    """Schema for additional information item in scenario creation."""
+
+    type: str
+    data: Dict[str, Any]
+
+
+class ScenarioCreateSchema(Schema):
+    """Schema for creating a new scenario."""
+
+    name: str
+    description: str = ""
+    scenario_date: str = "No date"
+    scenario_type: str = "Not specified"
+    additional_information: List[AdditionalInformationItemSchema] = []
+
+
 class CompoundOutSchema(PackageEntityOutSchema):
     pass
 
@@ -102,3 +119,17 @@ class PackageOutSchema(Schema):
     @staticmethod
     def resolve_review_status(obj):
         return "reviewed" if obj.reviewed else "unreviewed"
+
+
+class SettingOutSchema(Schema):
+    uuid: UUID
+    url: str = ""
+    name: str
+    description: str
+
+
+class GroupOutSchema(Schema):
+    uuid: UUID
+    url: str = ""
+    name: str
+    description: str

epauth/urls.py

@@ -3,6 +3,7 @@ from django.urls import path
 from . import views
 
 urlpatterns = [
-    path("microsoft/login/", views.microsoft_login, name="microsoft_login"),
-    path("microsoft/callback/", views.microsoft_callback, name="microsoft_callback"),
+    path("entra/login/", views.entra_login, name="entra_login"),
+    path("auth/redirect/", views.entra_callback, name="entra_callback"),
+    path("auth/token/", views.get_token, name="get_token"),
 ]

epauth/views.py

@@ -1,34 +1,51 @@
 import msal
 from django.conf import settings as s
-from django.contrib.auth import login
-from django.shortcuts import redirect
 from django.contrib.auth import get_user_model
+from django.contrib.auth import login
+from django.http import HttpResponse
+from django.shortcuts import redirect
 
-from epdb.logic import UserManager
+from epdb.logic import UserManager, GroupManager
+from epdb.models import Group
 
 
-def microsoft_login(request):
+def get_msal_app_with_cache(request):
+    """
+    Create MSAL app with session-based token cache.
+    """
+    cache = msal.SerializableTokenCache()
+
+    # Load cache from session if it exists
+    if request.session.get("msal_token_cache"):
+        cache.deserialize(request.session["msal_token_cache"])
+
     msal_app = msal.ConfidentialClientApplication(
         client_id=s.MS_ENTRA_CLIENT_ID,
         client_credential=s.MS_ENTRA_CLIENT_SECRET,
-        authority=s.MS_ENTRA_AUTHORITY
+        authority=s.MS_ENTRA_AUTHORITY,
+        token_cache=cache,
+    )
+
+    return msal_app, cache
+
+
+def entra_login(request):
+    msal_app = msal.ConfidentialClientApplication(
+        client_id=s.MS_ENTRA_CLIENT_ID,
+        client_credential=s.MS_ENTRA_CLIENT_SECRET,
+        authority=s.MS_ENTRA_AUTHORITY,
     )
 
     flow = msal_app.initiate_auth_code_flow(
-        scopes=s.MS_ENTRA_SCOPES,
-        redirect_uri=s.MS_ENTRA_REDIRECT_URI
+        scopes=s.MS_ENTRA_SCOPES, redirect_uri=s.MS_ENTRA_REDIRECT_URI
     )
 
     request.session["msal_auth_flow"] = flow
     return redirect(flow["auth_uri"])
 
 
-def microsoft_callback(request):
-    msal_app = msal.ConfidentialClientApplication(
-        client_id=s.MS_ENTRA_CLIENT_ID,
-        client_credential=s.MS_ENTRA_CLIENT_SECRET,
-        authority=s.MS_ENTRA_AUTHORITY
-    )
+def entra_callback(request):
+    msal_app, cache = get_msal_app_with_cache(request)
 
     flow = request.session.pop("msal_auth_flow", None)
     if not flow:
@@ -37,30 +54,117 @@ def microsoft_callback(request):
     # Acquire token using the flow and callback request
     result = msal_app.acquire_token_by_auth_code_flow(flow, request.GET)
 
-    if "access_token" in result:
-        # Optional: Fetch user info from Microsoft Graph
-        import requests
-        resp = requests.get(
-            "https://graph.microsoft.com/v1.0/me",
-            headers={"Authorization": f"Bearer {result['access_token']}"}
-        )
-        user_info = resp.json()
+    # Save the token cache to session
+    if cache.has_state_changed:
+        request.session["msal_token_cache"] = cache.serialize()
 
-        user_name = user_info["displayName"]
-        user_email = user_info["mail"]
-        user_oid = user_info["id"]
+    claims = result["id_token_claims"]
 
-        # Get implementing class
-        User = get_user_model()
+    user_name = claims.get("name")
+    user_email = claims.get("emailaddress", claims.get("email"))
+    user_oid = claims.get("oid")
 
-        if User.objects.filter(uuid=user_oid).exists():
-            login(request, User.objects.get(uuid=user_oid))
+    if not all([user_name, user_email, user_oid]):
+        raise ValueError("Missing required claims in ID token")
+
+    # Get implementing class
+    User = get_user_model()
+
+    if User.objects.filter(uuid=user_oid).exists():
+        u = User.objects.get(uuid=user_oid)
+
+        if u.username != user_name:
+            u.username = user_name
+            u.save()
+
+    else:
+        u = UserManager.create_user(user_name, user_email, None, uuid=user_oid, is_active=True)
+
+    login(request, u)
+
+    # EDIT START
+
+    # Ensure groups exists in eP
+    for id, name in s.ENTRA_SECRET_GROUPS.items():
+        if not Group.objects.filter(uuid=id).exists():
+            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ",
+                                          uuid=id)
         else:
-            u = UserManager.create_user(user_name, user_email, None, uuid=user_oid, is_active=True)
-            login(request, u)
+            g = Group.objects.get(uuid=id)
+        # Ensure its secret
+        g.secret = True
+        g.save()
 
-        # TODO Group Sync
+    for id, name in s.ENTRA_GROUPS.items():
+        if not Group.objects.filter(uuid=id).exists():
+            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ",
+                                          uuid=id)
+        else:
+            g = Group.objects.get(uuid=id)
 
-        return redirect("/")
+    for group_uuid in claims.get("groups", []):
+        if Group.objects.filter(uuid=group_uuid).exists():
+            g = Group.objects.get(uuid=group_uuid)
+            g.user_member.add(u)
 
-    return redirect("/")  # Handle errors
+    # EDIT END
+
+    return redirect(s.SERVER_URL)  # Handle errors
+
+
+def get_access_token_from_request(request, scopes=None):
+    """
+    Get an access token from the request using MSAL token cache.
+    """
+
+    # Check if auth via Access Token
+    if request.headers.get("Authorization"):
+        return {"access_token": request.headers.get("Authorization").split(" ")[1]}
+
+    if scopes is None:
+        scopes = s.MS_ENTRA_SCOPES
+
+    # Get user from request (must be authenticated)
+    if not request.user.is_authenticated:
+        return None
+
+    # Create MSAL app with persistent cache
+    msal_app, cache = get_msal_app_with_cache(request)
+
+    # Try to get accounts from cache
+    accounts = msal_app.get_accounts()
+
+    if not accounts:
+        return None
+
+    # Find the account that matches the current user
+    user_account = None
+    for account in accounts:
+        if account.get("local_account_id") == str(request.user.uuid):
+            user_account = account
+            break
+
+    # If no matching account found, use the first available account
+    if not user_account and accounts:
+        user_account = accounts[0]
+
+    if not user_account:
+        return None
+
+    # Try to acquire token silently from cache
+    result = msal_app.acquire_token_silent(scopes=scopes, account=user_account)
+
+    # Save cache changes back to session
+    if cache.has_state_changed:
+        request.session["msal_token_cache"] = cache.serialize()
+
+    if result and "access_token" in result:
+        return result
+
+    return None
+
+
+def get_token(request):
+    token = get_access_token_from_request(request)
+    msg = f"{token}"
+    return HttpResponse(msg, content_type='text/plain')

epdb/admin.py

@@ -1,7 +1,12 @@
+import logging
+
 from django.conf import settings as s
 from django.contrib import admin
+from django.contrib import messages
 
 from .models import (
+    AdditionalInformation,
+    ClassifierPluginModel,
     Compound,
     CompoundStructure,
     Edge,
@@ -16,6 +21,7 @@ from .models import (
     Node,
     ParallelRule,
     Pathway,
+    PropertyPluginModel,
     Reaction,
     Scenario,
     Setting,
@@ -26,9 +32,130 @@ from .models import (
 
 Package = s.GET_PACKAGE_MODEL()
 
+logger = logging.getLogger(__name__)
+
+
+class AdditionalInformationAdmin(admin.ModelAdmin):
+    pass
+
 
 class UserAdmin(admin.ModelAdmin):
-    list_display = ["username", "email", "is_active"]
+    list_display = [
+        "username",
+        "email",
+        "is_active",
+        "is_staff",
+        "is_superuser",
+        "last_login",
+        "date_joined",
+    ]
+
+    actions = ["send_welcome_mail", "send_affiliation_mail"]
+
+    @admin.action(description="Send welcome mail")
+    def send_welcome_mail(self, request, queryset):
+        from django.core.mail import EmailMultiAlternatives
+
+        tpl = """Hello {username},
+
+Your account has been successfully activated.
+
+To log in, please visit
+https://envipath.org/password_reset/
+and request a new password.
+
+If you have any questions or feedback, feel free to visit our community forum at
+https://community.envipath.org/.
+You do not need to register again for the forum - you can log in using your enviPath account by clicking "Log In" and then "Log in with enviPath."
+
+Best regards,
+
+The enviPath Team"""
+
+        users = []
+
+        for user in queryset:
+            if user.is_active:
+                logger.info(f"{user.username} already active - not sending mail again")
+                continue
+            try:
+                msg = EmailMultiAlternatives(
+                    "Your enviPath Account Is Now Active",
+                    tpl.format(username=user.username),
+                    "admin@envipath.org",
+                    [user.email],
+                    bcc=["admin@envipath.org"],
+                )
+
+                msg.send(fail_silently=False)
+
+                user.is_active = True
+                user.password = "ASDF"
+                user.save()
+
+                users.append(user)
+                logger.info(f"{user.username} -> {user.email} mail sent")
+            except Exception as e:
+                logger.info(f"Error sending mail to {user.username}: {e}")
+
+        self.message_user(
+            request, f"Sent welcome mail to {[u.email for u in users]}", messages.SUCCESS
+        )
+
+    @admin.action(description="Send affiliation mail")
+    def send_affiliation_mail(self, request, queryset):
+        from django.core.mail import EmailMultiAlternatives
+
+        tpl = """Dear {username},
+
+Thank you for your interest in enviPath!
+
+Please note that the public enviPath system is intended for non-commercial use only.
+We see that you registered using the email address {email}.
+If possible, we kindly ask you to register using an official email address that reflects your affiliation (e.g., a university, NGO, or research organization).
+
+If you would like us to update your account, simply reply to this email and let us know which address we should use.
+We will then change it in our system, and you will receive a password reset email at the new address.
+
+If you are registering with a company email address and are interested in commercial use, you are very welcome to book a meeting with us so we can discuss how we can best support you.
+To book a meeting, please visit https://envipath.com/book
+
+If changing to an affiliation email address is not possible, please contact us at registration@envipath.org
+
+Best regards,
+
+enviPath team"""
+
+        users = []
+
+        for user in queryset:
+            if user.is_active or user.contacted:
+                logger.info(
+                    f"{user.username} already active or already contacted - not sending mail again"
+                )
+                continue
+            try:
+                msg = EmailMultiAlternatives(
+                    "Regarding your enviPath registration",
+                    tpl.format(username=user.username, email=user.email),
+                    "admin@envipath.org",
+                    [user.email],
+                    bcc=["admin@envipath.org"],
+                )
+
+                msg.send(fail_silently=False)
+
+                user.contacted = True
+                user.save()
+
+                users.append(user)
+                logger.info(f"{user.username} -> {user.email} affiliation mail sent")
+            except Exception as e:
+                logger.info(f"Error sending mail to {user.username}: {e}")
+
+        self.message_user(
+            request, f"Sent affiliation mail to {[u.email for u in users]}", messages.SUCCESS
+        )
 
 
 class UserPackagePermissionAdmin(admin.ModelAdmin):
@@ -48,7 +175,7 @@ class JobLogAdmin(admin.ModelAdmin):
 
 
 class EPAdmin(admin.ModelAdmin):
-    search_fields = ["name", "description"]
+    search_fields = ["name", "description", "url", "uuid"]
     list_display = ["name", "url", "created"]
     ordering = ["-created"]
 
@@ -65,6 +192,14 @@ class EnviFormerAdmin(EPAdmin):
     pass
 
 
+class PropertyPluginModelAdmin(admin.ModelAdmin):
+    pass
+
+
+class ClassifierPluginModelAdmin(admin.ModelAdmin):
+    pass
+
+
 class LicenseAdmin(admin.ModelAdmin):
     list_display = ["cc_string", "link", "image_link"]
 
@@ -117,6 +252,7 @@ class ExternalIdentifierAdmin(admin.ModelAdmin):
     pass
 
 
+admin.site.register(AdditionalInformation, AdditionalInformationAdmin)
 admin.site.register(User, UserAdmin)
 admin.site.register(UserPackagePermission, UserPackagePermissionAdmin)
 admin.site.register(Group, GroupAdmin)
@@ -125,7 +261,9 @@ admin.site.register(JobLog, JobLogAdmin)
 admin.site.register(Package, PackageAdmin)
 admin.site.register(MLRelativeReasoning, MLRelativeReasoningAdmin)
 admin.site.register(EnviFormer, EnviFormerAdmin)
+admin.site.register(PropertyPluginModel, PropertyPluginModelAdmin)
 admin.site.register(License, LicenseAdmin)
+admin.site.register(ClassifierPluginModel, ClassifierPluginModelAdmin)
 admin.site.register(Compound, CompoundAdmin)
 admin.site.register(CompoundStructure, CompoundStructureAdmin)
 admin.site.register(SimpleAmbitRule, SimpleAmbitRuleAdmin)

epdb/api.py

@@ -2,20 +2,12 @@ from typing import List
 
 from django.contrib.auth import get_user_model
 from ninja import Router, Schema, Field
-from ninja.errors import HttpError
 from ninja.pagination import paginate
-from ninja.security import HttpBearer
+
+from epapi.v1.auth import BearerTokenAuth
 
 from .logic import PackageManager
-from .models import User, Compound, APIToken
-
-
-class BearerTokenAuth(HttpBearer):
-    def authenticate(self, request, token):
-        for token_obj in APIToken.objects.select_related("user").all():
-            if token_obj.check_token(token) and token_obj.is_valid():
-                return token_obj.user
-        raise HttpError(401, "Invalid or expired token")
+from .models import User, Compound
 
 
 def _anonymous_or_real(request):

epdb/apps.py

@@ -15,3 +15,14 @@ class EPDBConfig(AppConfig):
 
         model_name = getattr(settings, "EPDB_PACKAGE_MODEL", "epdb.Package")
         logger.info(f"Using Package model: {model_name}")
+
+        from .autodiscovery import autodiscover
+
+        autodiscover()
+
+        if settings.PLUGINS_ENABLED:
+            from bridge.contracts import Property, Classifier
+            from utilities.plugin import discover_plugins
+
+            settings.PROPERTY_PLUGINS.update(**discover_plugins(_cls=Property))
+            settings.CLASSIFIER_PLUGINS.update(**discover_plugins(_cls=Classifier))

epdb/autodiscovery.py

@@ -0,0 +1,5 @@
+from django.utils.module_loading import autodiscover_modules
+
+
+def autodiscover():
+    autodiscover_modules("epdb_hooks")

epdb/logic.py

@@ -1,4 +1,3 @@
-import json
 import logging
 import re
 from typing import Any, Dict, List, Optional, Set, Union, Tuple
@@ -8,9 +7,11 @@ import nh3
 from django.conf import settings as s
 from django.contrib.auth import get_user_model
 from django.db import transaction
+from django.db.models import QuerySet
 from pydantic import ValidationError
 
 from epdb.models import (
+    AdditionalInformation,
     Compound,
     CompoundStructure,
     Edge,
@@ -22,6 +23,7 @@ from epdb.models import (
     Node,
     Pathway,
     Permission,
+    PropertyPluginModel,
     Reaction,
     Rule,
     Setting,
@@ -194,8 +196,6 @@ class UserManager(object):
         if clean_username != username or clean_email != email:
             # This will be caught by the try in view.py/register
             raise ValueError("Invalid username or password")
-        # avoid circular import :S
-        from .tasks import send_registration_mail
 
         extra_fields = {"is_active": not s.ADMIN_APPROVAL_REQUIRED}
 
@@ -214,10 +214,6 @@ class UserManager(object):
         u.default_package = p
         u.save()
 
-        if not u.is_active:
-            # send email for verification
-            send_registration_mail.delay(u.pk)
-
         if set_setting:
             u.default_setting = Setting.objects.get(global_default=True)
             u.save()
@@ -269,8 +265,12 @@ class GroupManager(object):
         return bool(re.findall(GroupManager.group_pattern, url))
 
     @staticmethod
-    def create_group(current_user, name, description):
+    def create_group(current_user, name, description, *args, **kwargs):
         g = Group()
+
+        if "uuid" in kwargs:
+            g.uuid = kwargs["uuid"]
+
         # Clean for potential XSS
         g.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
         g.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
@@ -346,52 +346,17 @@ class PackageManager(object):
 
     @staticmethod
     def readable(user, package):
-        if (
-            UserPackagePermission.objects.filter(package=package, user=user).exists()
-            or GroupPackagePermission.objects.filter(
-                package=package, group__in=GroupManager.get_groups(user)
-            )
-            or package.reviewed is True
-            or user.is_superuser
-        ):
-            return True
-
-        return False
+        return (
+            PackageManager.has_package_permission(user, package, "read") | package.reviewed is True
+        )
 
     @staticmethod
     def writable(user, package):
-        if (
-            UserPackagePermission.objects.filter(
-                package=package, user=user, permission=Permission.WRITE[0]
-            ).exists()
-            or GroupPackagePermission.objects.filter(
-                package=package,
-                group__in=GroupManager.get_groups(user),
-                permission=Permission.WRITE[0],
-            ).exists()
-            or UserPackagePermission.objects.filter(
-                package=package, user=user, permission=Permission.ALL[0]
-            ).exists()
-            or user.is_superuser
-        ):
-            return True
-        return False
+        return PackageManager.has_package_permission(user, package, "write")
 
     @staticmethod
     def administrable(user, package):
-        if (
-            UserPackagePermission.objects.filter(
-                package=package, user=user, permission=Permission.ALL[0]
-            ).exists()
-            or GroupPackagePermission.objects.filter(
-                package=package,
-                group__in=GroupManager.get_groups(user),
-                permission=Permission.ALL[0],
-            ).exists()
-            or user.is_superuser
-        ):
-            return True
-        return False
+        return PackageManager.has_package_permission(user, package, "all")
 
     @staticmethod
     def has_package_permission(user: "User", package: Union[str, UUID, "Package"], permission: str):
@@ -400,6 +365,14 @@ class PackageManager(object):
 
         groups = GroupManager.get_groups(user)
 
+        # EDIT START
+
+        if package.classification_level == Package.Classification.SECRET:
+            if package.data_pool not in groups:
+                return False
+
+        # EDIT END
+
         perms = {"all": ["all"], "write": ["all", "write"], "read": ["all", "write", "read"]}
 
         valid_perms = perms.get(permission)
@@ -442,6 +415,7 @@ class PackageManager(object):
         try:
             p = Package.objects.get(uuid=package_id)
             if PackageManager.readable(user, p):
+                p = PackageManager.check_package_classification(user, p)
                 return p
             else:
                 # FIXME: use custom exception to be translatable to 403 in API
@@ -451,6 +425,37 @@ class PackageManager(object):
         except Package.DoesNotExist:
             raise ValueError("Package with ID {} does not exist!".format(package_id))
 
+    # EDIT START
+
+    @staticmethod
+    def check_package_classification(user, pack: Package):
+        if pack.classification_level == Package.Classification.SECRET:
+            if pack.data_pool.user_member.filter(id=user.id).exists():
+                return pack
+
+            raise ValueError("Package is secret and not accessible to user!")
+
+        else:
+            return pack
+
+
+    @staticmethod
+    def check_package_classifications(user, package_qs: QuerySet[Package]):
+        non_secret = package_qs.exclude(classification_level=Package.Classification.SECRET)
+        secret = package_qs.filter(classification_level=Package.Classification.SECRET)
+
+        # TODO we should be able to do via the db
+        accessible_secret = []
+
+        for s_package in secret:
+            if s_package.data_pool.user_member.filter(id=user.id).exists():
+                accessible_secret.append(s_package.pk)
+
+        # Cannot combine a unique query with a non-unique query -> we have to call distinct
+        return Package.objects.filter(pk__in=accessible_secret).distinct() | non_secret.distinct()
+
+    # EDIT END
+
     @staticmethod
     def get_all_readable_packages(user, include_reviewed=False):
         # UserPermission only exists if at least read is granted...
@@ -475,7 +480,13 @@ class PackageManager(object):
             # remove package if user is owner and package is reviewed e.g. admin
             qs = qs.filter(reviewed=False)
 
-        return qs.distinct()
+        qs = qs.distinct()
+
+        # EDIT START
+        qs = PackageManager.check_package_classifications(user, qs)
+        # EDIT END
+
+        return qs
 
     @staticmethod
     def get_all_writeable_packages(user):
@@ -519,11 +530,13 @@ class PackageManager(object):
 
         qs = qs.filter(reviewed=False)
 
-        return qs.distinct()
+        qs = qs.distinct()
 
-    @staticmethod
-    def get_packages():
-        return Package.objects.all()
+        # EDIT START
+        qs = PackageManager.check_package_classifications(user, qs)
+        # EDIT END
+
+        return qs
 
     @staticmethod
     @transaction.atomic
@@ -628,6 +641,25 @@ class PackageManager(object):
         else:
             pack.reviewed = False
 
+        # EDIT START
+        if data.get("classification"):
+            if data["classification"] == "INTERNAL":
+                pack.classification = Package.Classification.RESTRICTED
+            elif data["classification"] == "RESTRICTED":
+                pack.classification = Package.Classification.RESTRICTED
+            elif data["classification"] == "SECRET":
+                pack.classification = Package.Classification.SECRET
+
+                if not "datapool" in data:
+                    raise ValueError("Missing datapool in package")
+
+                g = Group.objects.get(uuid=data["datapool"].split('/')[-1])
+                pack.data_pool = g
+            else:
+                raise ValueError(f"Invalid classification {data['classification']}")
+
+        # EDIT END
+
         pack.description = data["description"]
         pack.save()
 
@@ -639,15 +671,30 @@ class PackageManager(object):
 
         # Stores old_id to new_id
         mapping = {}
-        # Stores new_scen_id to old_parent_scen_id
-        parent_mapping = {}
         # Mapping old scen_id to old_obj_id
         scen_mapping = defaultdict(list)
         # Enzymelink Mapping rule_id to enzymelink objects
         enzyme_mapping = defaultdict(list)
 
+        # old_parent_id to child
+        postponed_scens = defaultdict(list)
+
         # Store Scenarios
         for scenario in data["scenarios"]:
+            skip_scen = False
+            # Check if parent exists and park this Scenario to convert it later into an
+            # AdditionalInformation object
+            for ex in scenario.get("additionalInformationCollection", {}).get(
+                "additionalInformation", []
+            ):
+                if ex["name"] == "referringscenario":
+                    postponed_scens[ex["data"]].append(scenario)
+                    skip_scen = True
+                    break
+
+            if skip_scen:
+                continue
+
             scen = Scenario()
             scen.package = pack
             scen.uuid = UUID(scenario["id"].split("/")[-1]) if keep_ids else uuid4()
@@ -660,19 +707,12 @@ class PackageManager(object):
 
             mapping[scenario["id"]] = scen.uuid
 
-            new_add_inf = defaultdict(list)
-            # TODO Store AI...
             for ex in scenario.get("additionalInformationCollection", {}).get(
                 "additionalInformation", []
             ):
                 name = ex["name"]
                 addinf_data = ex["data"]
 
-                # park the parent scen id for now and link it later
-                if name == "referringscenario":
-                    parent_mapping[scen.uuid] = addinf_data
-                    continue
-
                 # Broken eP Data
                 if name == "initialmasssediment" and addinf_data == "missing data":
                     continue
@@ -680,17 +720,11 @@ class PackageManager(object):
                     continue
 
                 try:
-                    res = AdditionalInformationConverter.convert(name, addinf_data)
-                    res_cls_name = res.__class__.__name__
-                    ai_data = json.loads(res.model_dump_json())
-                    ai_data["uuid"] = f"{uuid4()}"
-                    new_add_inf[res_cls_name].append(ai_data)
-                except ValidationError:
+                    ai = AdditionalInformationConverter.convert(name, addinf_data)
+                    AdditionalInformation.create(pack, ai, scenario=scen)
+                except (ValidationError, ValueError):
                     logger.error(f"Failed to convert {name} with {addinf_data}")
 
-            scen.additional_information = new_add_inf
-            scen.save()
-
         print("Scenarios imported...")
 
         # Store compounds and its structures
@@ -711,7 +745,13 @@ class PackageManager(object):
             default_structure = None
 
             for structure in compound["structures"]:
-                struc = CompoundStructure()
+                if structure.get("pesLink"):
+                    from bayer.models import PESStructure
+                    struc = PESStructure()
+                    struc.pes_link = structure["pesLink"]
+                else:
+                    struc = CompoundStructure()
+
                 # struc.object_url = Command.get_id(structure, keep_ids)
                 struc.compound = comp
                 struc.uuid = UUID(structure["id"].split("/")[-1]) if keep_ids else uuid4()
@@ -719,6 +759,10 @@ class PackageManager(object):
                 struc.description = structure["description"]
                 struc.aliases = structure.get("aliases", [])
                 struc.smiles = structure["smiles"]
+
+                if structure.get("molfile"):
+                    struc.molfile = structure["molfile"]
+
                 struc.save()
 
                 for scen in structure["scenarios"]:
@@ -930,14 +974,46 @@ class PackageManager(object):
 
         print("Pathways imported...")
 
-        # Linking Phase
-        for child, parent in parent_mapping.items():
-            child_obj = Scenario.objects.get(uuid=child)
-            parent_obj = Scenario.objects.get(uuid=mapping[parent])
-            child_obj.parent = parent_obj
-            child_obj.save()
+        for parent, children in postponed_scens.items():
+            for child in children:
+                for ex in child.get("additionalInformationCollection", {}).get(
+                    "additionalInformation", []
+                ):
+                    child_id = child["id"]
+                    name = ex["name"]
+                    addinf_data = ex["data"]
+
+                    if name == "referringscenario":
+                        continue
+                    # Broken eP Data
+                    if name == "initialmasssediment" and addinf_data == "missing data":
+                        continue
+                    if name == "columnheight" and addinf_data == "(2)-(2.5);(6)-(8)":
+                        continue
+
+                    ai = AdditionalInformationConverter.convert(name, addinf_data)
+
+                    if child_id not in scen_mapping:
+                        logger.info(
+                            f"{child_id} not found in scen_mapping. Seems like its not attached to any object"
+                        )
+                        print(
+                            f"{child_id} not found in scen_mapping. Seems like its not attached to any object"
+                        )
+
+                    scen = Scenario.objects.get(uuid=mapping[parent])
+                    mapping[child_id] = scen.uuid
+                    for obj in scen_mapping[child_id]:
+                        _ = AdditionalInformation.create(pack, ai, scen, content_object=obj)
 
         for scen_id, objects in scen_mapping.items():
+            new_id = mapping.get(scen_id)
+
+            if new_id is None:
+                logger.warning(f"Could not find mapping for {scen_id}")
+                print(f"Could not find mapping for {scen_id}")
+                continue
+
             scen = Scenario.objects.get(uuid=mapping[scen_id])
             for o in objects:
                 o.scenarios.add(scen)
@@ -970,6 +1046,7 @@ class PackageManager(object):
                     matches = re.findall(r">(R[0-9]+)<", evidence["evidence"])
                     if not matches or len(matches) != 1:
                         logger.warning(f"Could not find reaction id in {evidence['evidence']}")
+                        print(f"Could not find reaction id in {evidence['evidence']}")
                         continue
 
                     e.add_kegg_reaction_id(matches[0])
@@ -988,55 +1065,10 @@ class PackageManager(object):
 
         print("Fixing Node depths...")
         total_pws = Pathway.objects.filter(package=pack).count()
+
         for p, pw in enumerate(Pathway.objects.filter(package=pack)):
-            print(pw.url)
-            in_count = defaultdict(lambda: 0)
-            out_count = defaultdict(lambda: 0)
-
-            for e in pw.edges:
-                # TODO check if this will remain
-                for react in e.start_nodes.all():
-                    out_count[str(react.uuid)] += 1
-
-                for prod in e.end_nodes.all():
-                    in_count[str(prod.uuid)] += 1
-
-            root_nodes = []
-            for n in pw.nodes:
-                num_parents = in_count[str(n.uuid)]
-                if num_parents == 0:
-                    # must be a root node or unconnected node
-                    if n.depth != 0:
-                        n.depth = 0
-                        n.save()
-
-                    # Only root node may have children
-                    if out_count[str(n.uuid)] > 0:
-                        root_nodes.append(n)
-
-            levels = [root_nodes]
-            seen = set()
-            # Do a bfs to determine depths starting with level 0 a.k.a. root nodes
-            for i, level_nodes in enumerate(levels):
-                new_level = []
-                for n in level_nodes:
-                    for e in n.out_edges.all():
-                        for prod in e.end_nodes.all():
-                            if str(prod.uuid) not in seen:
-                                old_depth = prod.depth
-                                if old_depth != i + 1:
-                                    print(f"updating depth from {old_depth} to {i + 1}")
-                                    prod.depth = i + 1
-                                    prod.save()
-
-                                new_level.append(prod)
-
-                    seen.add(str(n.uuid))
-
-                if new_level:
-                    levels.append(new_level)
-
-            print(f"{p + 1}/{total_pws} fixed.")
+            pw.update_depths()
+            print(f"{p + 1}/{total_pws} fixed.", end="\r")
 
         return pack
 
@@ -1115,19 +1147,23 @@ class SettingManager(object):
         description: str = None,
         max_nodes: int = None,
         max_depth: int = None,
-        rule_packages: List[Package] = None,
+        rule_packages: List[Package] | None = None,
         model: EPModel = None,
         model_threshold: float = None,
         expansion_scheme: ExpansionSchemeChoice = ExpansionSchemeChoice.BFS,
+        property_models: List["PropertyPluginModel"] | None = None,
     ):
         new_s = Setting()
+
         # Clean for potential XSS
         new_s.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
         new_s.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
+
         new_s.max_nodes = max_nodes
         new_s.max_depth = max_depth
         new_s.model = model
         new_s.model_threshold = model_threshold
+        new_s.expansion_scheme = expansion_scheme
 
         new_s.save()
 
@@ -1136,6 +1172,11 @@ class SettingManager(object):
                 new_s.rule_packages.add(r)
             new_s.save()
 
+        if property_models is not None:
+            for pm in property_models:
+                new_s.property_models.add(pm)
+            new_s.save()
+
         usp = UserSettingPermission()
         usp.user = user
         usp.setting = new_s

epdb/management/commands/bootstrap.py

@@ -8,7 +8,6 @@ from epdb.logic import UserManager, GroupManager, PackageManager, SettingManager
 from epdb.models import (
     UserSettingPermission,
     MLRelativeReasoning,
-    EnviFormer,
     Permission,
     User,
     ExternalDatabase,
@@ -231,7 +230,6 @@ class Command(BaseCommand):
             package=pack,
             rule_packages=[mapping["EAWAG-BBD"]],
             data_packages=[mapping["EAWAG-BBD"]],
-            eval_packages=[],
             threshold=0.5,
             name="ECC - BBD - T0.5",
             description="ML Relative Reasoning",
@@ -239,7 +237,3 @@ class Command(BaseCommand):
 
         ml_model.build_dataset()
         ml_model.build_model()
-
-        # If available, create EnviFormerModel
-        if s.ENVIFORMER_PRESENT:
-            EnviFormer.create(pack, "EnviFormer - T0.5", "EnviFormer Model with Threshold 0.5", 0.5)

epdb/management/commands/create_api_token.py

@@ -0,0 +1,92 @@
+from django.conf import settings as s
+from django.contrib.auth import get_user_model
+from django.core.management.base import BaseCommand, CommandError
+
+from epdb.models import APIToken
+
+
+class Command(BaseCommand):
+    help = "Create an API token for a user"
+
+    def add_arguments(self, parser):
+        parser.add_argument(
+            "--username",
+            required=True,
+            help="Username of the user who will own the token",
+        )
+        parser.add_argument(
+            "--name",
+            required=True,
+            help="Descriptive name for the token",
+        )
+        parser.add_argument(
+            "--expires-days",
+            type=int,
+            default=90,
+            help="Days until expiration (0 for no expiration)",
+        )
+        parser.add_argument(
+            "--inactive",
+            action="store_true",
+            help="Create the token as inactive",
+        )
+        parser.add_argument(
+            "--curl",
+            action="store_true",
+            help="Print a curl example using the token",
+        )
+        parser.add_argument(
+            "--base-url",
+            default=None,
+            help="Base URL for curl example (default SERVER_URL or http://localhost:8000)",
+        )
+        parser.add_argument(
+            "--endpoint",
+            default="/api/v1/compounds/",
+            help="Endpoint path for curl example",
+        )
+
+    def handle(self, *args, **options):
+        username = options["username"]
+        name = options["name"]
+        expires_days = options["expires_days"]
+
+        if expires_days < 0:
+            raise CommandError("--expires-days must be >= 0")
+
+        if expires_days == 0:
+            expires_days = None
+
+        user_model = get_user_model()
+        try:
+            user = user_model.objects.get(username=username)
+        except user_model.DoesNotExist as exc:
+            raise CommandError(f"User not found for username '{username}'") from exc
+
+        token, raw_token = APIToken.create_token(user, name=name, expires_days=expires_days)
+
+        if options["inactive"]:
+            token.is_active = False
+            token.save(update_fields=["is_active"])
+
+        self.stdout.write(f"User: {user.username} ({user.email})")
+        self.stdout.write(f"Token name: {token.name}")
+        self.stdout.write(f"Token id: {token.id}")
+        if token.expires_at:
+            self.stdout.write(f"Expires at: {token.expires_at.isoformat()}")
+        else:
+            self.stdout.write("Expires at: never")
+        self.stdout.write(f"Active: {token.is_active}")
+        self.stdout.write("Raw token:")
+        self.stdout.write(raw_token)
+
+        if options["curl"]:
+            base_url = (
+                options["base_url"] or getattr(s, "SERVER_URL", None) or "http://localhost:8000"
+            )
+            endpoint = options["endpoint"]
+            endpoint = endpoint if endpoint.startswith("/") else f"/{endpoint}"
+            url = f"{base_url.rstrip('/')}{endpoint}"
+            curl_cmd = f'curl -H "Authorization: Bearer {raw_token}" "{url}"'
+            self.stdout.write("Curl:")
+            self.stdout.write(curl_cmd)

epdb/management/commands/dump_enviformer.py

@@ -47,7 +47,7 @@ class Command(BaseCommand):
             "description": model.description,
             "kv": model.kv,
             "data_packages_uuids": [str(p.uuid) for p in model.data_packages.all()],
-            "eval_packages_uuids": [str(p.uuid) for p in model.data_packages.all()],
+            "eval_packages_uuids": [str(p.uuid) for p in model.eval_packages.all()],
             "threshold": model.threshold,
             "eval_results": model.eval_results,
             "multigen_eval": model.multigen_eval,

epdb/management/commands/localize_urls.py

@@ -41,9 +41,7 @@ class Command(BaseCommand):
             "SequentialRule",
             "Scenario",
             "Setting",
-            "MLRelativeReasoning",
-            "RuleBasedRelativeReasoning",
-            "EnviFormer",
+            "EPModel",
             "ApplicabilityDomain",
             "EnzymeLink",
         ]

epdb/management/commands/recreate_db.py

@@ -0,0 +1,83 @@
+import os
+import subprocess
+
+from django.conf import settings
+from django.core.management import call_command
+from django.core.management.base import BaseCommand
+
+
+class Command(BaseCommand):
+    def add_arguments(self, parser):
+        parser.add_argument(
+            "-n",
+            "--name",
+            type=str,
+            help="Name of the database to recreate. Default is 'appdb'",
+            default="appdb",
+        )
+
+        parser.add_argument(
+            "-d",
+            "--dump",
+            type=str,
+            help="Path to the dump file",
+            default="./fixtures/db.dump",
+        )
+
+        parser.add_argument(
+            "-ou",
+            "--oldurl",
+            type=str,
+            help="Old URL, e.g. https://envipath.org/",
+            default="https://envipath.org/",
+        )
+
+        parser.add_argument(
+            "-nu",
+            "--newurl",
+            type=str,
+            help="New URL, e.g. http://localhost:8000/",
+            default="http://localhost:8000/",
+        )
+
+    def handle(self, *args, **options):
+        dump_file = options["dump"]
+
+        if not os.path.exists(dump_file):
+            raise ValueError(f"Dump file {dump_file} does not exist")
+
+        db_name = options["name"]
+
+        print(f"Dropping database {db_name} y/n: ", end="")
+
+        if input() in "yY":
+            result = subprocess.run(
+                ["dropdb", db_name],
+                capture_output=True,
+                text=True,
+            )
+            print(result.stdout)
+        else:
+            raise ValueError("Aborted")
+
+        print(f"Creating database {db_name}")
+
+        result = subprocess.run(
+            ["createdb", db_name],
+            capture_output=True,
+            text=True,
+        )
+        print(result.stdout)
+        print(f"Restoring database {db_name} from {dump_file}")
+
+        result = subprocess.run(
+            ["pg_restore", "-d", db_name, dump_file, "--no-owner"],
+            capture_output=True,
+            text=True,
+        )
+        print(result.stdout)
+
+        if db_name == settings.DATABASES["default"]["NAME"]:
+            call_command("localize_urls", "--old", options["oldurl"], "--new", options["newurl"])
+        else:
+            print("Skipping localize_urls as database is not the default one.")

epdb/migrations/0002_externaldatabase_alter_apitoken_options_and_more.py

@@ -1,128 +0,0 @@
-# Generated by Django 5.2.1 on 2025-08-25 18:07
-
-import django.db.models.deletion
-import django.utils.timezone
-import model_utils.fields
-import uuid
-from django.conf import settings
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-
-    dependencies = [
-        ('contenttypes', '0002_remove_content_type_name'),
-        ('epdb', '0001_initial'),
-    ]
-
-    operations = [
-        migrations.CreateModel(
-            name='ExternalDatabase',
-            fields=[
-                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
-                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
-                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
-                ('uuid', models.UUIDField(default=uuid.uuid4, editable=False, unique=True)),
-                ('name', models.CharField(max_length=100, unique=True, verbose_name='Database Name')),
-                ('full_name', models.CharField(blank=True, max_length=255, verbose_name='Full Database Name')),
-                ('description', models.TextField(blank=True, verbose_name='Description')),
-                ('base_url', models.URLField(blank=True, null=True, verbose_name='Base URL')),
-                ('url_pattern', models.CharField(blank=True, help_text="URL pattern with {id} placeholder, e.g., 'https://pubchem.ncbi.nlm.nih.gov/compound/{id}'", max_length=500, verbose_name='URL Pattern')),
-                ('is_active', models.BooleanField(default=True, verbose_name='Is Active')),
-            ],
-            options={
-                'verbose_name': 'External Database',
-                'verbose_name_plural': 'External Databases',
-                'db_table': 'epdb_external_database',
-                'ordering': ['name'],
-            },
-        ),
-        migrations.AlterModelOptions(
-            name='apitoken',
-            options={'ordering': ['-created'], 'verbose_name': 'API Token', 'verbose_name_plural': 'API Tokens'},
-        ),
-        migrations.AlterModelOptions(
-            name='edge',
-            options={},
-        ),
-        migrations.RemoveField(
-            model_name='edge',
-            name='polymorphic_ctype',
-        ),
-        migrations.AddField(
-            model_name='apitoken',
-            name='is_active',
-            field=models.BooleanField(default=True, help_text='Whether this token is active'),
-        ),
-        migrations.AddField(
-            model_name='apitoken',
-            name='modified',
-            field=model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified'),
-        ),
-        migrations.AddField(
-            model_name='applicabilitydomain',
-            name='functional_groups',
-            field=models.JSONField(blank=True, default=dict, null=True),
-        ),
-        migrations.AddField(
-            model_name='mlrelativereasoning',
-            name='app_domain',
-            field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain'),
-        ),
-        migrations.AlterField(
-            model_name='apitoken',
-            name='created',
-            field=model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created'),
-        ),
-        migrations.AlterField(
-            model_name='apitoken',
-            name='expires_at',
-            field=models.DateTimeField(blank=True, help_text='Token expiration time (null for no expiration)', null=True),
-        ),
-        migrations.AlterField(
-            model_name='apitoken',
-            name='hashed_key',
-            field=models.CharField(help_text='SHA-256 hash of the token key', max_length=128, unique=True),
-        ),
-        migrations.AlterField(
-            model_name='apitoken',
-            name='name',
-            field=models.CharField(help_text='Descriptive name for this token', max_length=100),
-        ),
-        migrations.AlterField(
-            model_name='apitoken',
-            name='user',
-            field=models.ForeignKey(help_text='User who owns this token', on_delete=django.db.models.deletion.CASCADE, related_name='api_tokens', to=settings.AUTH_USER_MODEL),
-        ),
-        migrations.AlterField(
-            model_name='applicabilitydomain',
-            name='num_neighbours',
-            field=models.IntegerField(default=5),
-        ),
-        migrations.AlterModelTable(
-            name='apitoken',
-            table='epdb_api_token',
-        ),
-        migrations.CreateModel(
-            name='ExternalIdentifier',
-            fields=[
-                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
-                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
-                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
-                ('uuid', models.UUIDField(default=uuid.uuid4, editable=False, unique=True)),
-                ('object_id', models.IntegerField()),
-                ('identifier_value', models.CharField(max_length=255, verbose_name='Identifier Value')),
-                ('url', models.URLField(blank=True, null=True, verbose_name='Direct URL')),
-                ('is_primary', models.BooleanField(default=False, help_text='Mark this as the primary identifier for this database', verbose_name='Is Primary')),
-                ('content_type', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='contenttypes.contenttype')),
-                ('database', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.externaldatabase', verbose_name='External Database')),
-            ],
-            options={
-                'verbose_name': 'External Identifier',
-                'verbose_name_plural': 'External Identifiers',
-                'db_table': 'epdb_external_identifier',
-                'indexes': [models.Index(fields=['content_type', 'object_id'], name='epdb_extern_content_b76813_idx'), models.Index(fields=['database', 'identifier_value'], name='epdb_extern_databas_486422_idx')],
-                'unique_together': {('content_type', 'object_id', 'database', 'identifier_value')},
-            },
-        ),
-    ]

epdb/migrations/0003_applicabilitydomain_url_compound_url_and_more.py

@@ -1,228 +0,0 @@
-# Generated by Django 5.2.1 on 2025-08-26 17:05
-
-from django.db import migrations, models
-
-
-def populate_url(apps, schema_editor):
-    MODELS = [
-        'User',
-        'Group',
-        'Package',
-        'Compound',
-        'CompoundStructure',
-        'Pathway',
-        'Edge',
-        'Node',
-        'Reaction',
-        'SimpleAmbitRule',
-        'SimpleRDKitRule',
-        'ParallelRule',
-        'SequentialRule',
-        'Scenario',
-        'Setting',
-        'MLRelativeReasoning',
-        'EnviFormer',
-        'ApplicabilityDomain',
-    ]
-    for model in MODELS:
-        obj_cls = apps.get_model("epdb", model)
-        for obj in obj_cls.objects.all():
-            obj.url = assemble_url(obj)
-            if obj.url is None:
-                raise ValueError(f"Could not assemble url for {obj}")
-            obj.save()
-
-
-def assemble_url(obj):
-    from django.conf import settings as s
-    match obj.__class__.__name__:
-        case 'User':
-            return '{}/user/{}'.format(s.SERVER_URL, obj.uuid)
-        case 'Group':
-            return '{}/group/{}'.format(s.SERVER_URL, obj.uuid)
-        case 'Package':
-            return '{}/package/{}'.format(s.SERVER_URL, obj.uuid)
-        case 'Compound':
-            return '{}/compound/{}'.format(obj.package.url, obj.uuid)
-        case 'CompoundStructure':
-            return '{}/structure/{}'.format(obj.compound.url, obj.uuid)
-        case 'SimpleAmbitRule':
-            return '{}/simple-ambit-rule/{}'.format(obj.package.url, obj.uuid)
-        case 'SimpleRDKitRule':
-            return '{}/simple-rdkit-rule/{}'.format(obj.package.url, obj.uuid)
-        case 'ParallelRule':
-            return '{}/parallel-rule/{}'.format(obj.package.url, obj.uuid)
-        case 'SequentialRule':
-            return '{}/sequential-rule/{}'.format(obj.compound.url, obj.uuid)
-        case 'Reaction':
-            return '{}/reaction/{}'.format(obj.package.url, obj.uuid)
-        case 'Pathway':
-            return '{}/pathway/{}'.format(obj.package.url, obj.uuid)
-        case 'Node':
-            return '{}/node/{}'.format(obj.pathway.url, obj.uuid)
-        case 'Edge':
-            return '{}/edge/{}'.format(obj.pathway.url, obj.uuid)
-        case 'MLRelativeReasoning':
-            return '{}/model/{}'.format(obj.package.url, obj.uuid)
-        case 'EnviFormer':
-            return '{}/model/{}'.format(obj.package.url, obj.uuid)
-        case 'ApplicabilityDomain':
-            return '{}/model/{}/applicability-domain/{}'.format(obj.model.package.url, obj.model.uuid, obj.uuid)
-        case 'Scenario':
-            return '{}/scenario/{}'.format(obj.package.url, obj.uuid)
-        case 'Setting':
-            return '{}/setting/{}'.format(s.SERVER_URL, obj.uuid)
-        case _:
-            raise ValueError(f"Unknown model {obj.__class__.__name__}")
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ('epdb', '0002_externaldatabase_alter_apitoken_options_and_more'),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name='applicabilitydomain',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='compound',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='compoundstructure',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='edge',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='epmodel',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='group',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='node',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='package',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='pathway',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='reaction',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='rule',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='scenario',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='setting',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-        migrations.AddField(
-            model_name='user',
-            name='url',
-            field=models.TextField(null=True, unique=False, verbose_name='URL'),
-        ),
-
-        migrations.RunPython(populate_url, reverse_code=migrations.RunPython.noop),
-
-        migrations.AlterField(
-            model_name='applicabilitydomain',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='compound',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='compoundstructure',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='edge',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='epmodel',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='group',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='node',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='package',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='pathway',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='reaction',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='rule',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='scenario',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='setting',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-        migrations.AlterField(
-            model_name='user',
-            name='url',
-            field=models.TextField(null=True, unique=True, verbose_name='URL'),
-        ),
-    ]

epdb/migrations/0004_alter_mlrelativereasoning_options_and_more.py

@@ -1,55 +0,0 @@
-# Generated by Django 5.2.1 on 2025-09-09 09:21
-
-import django.db.models.deletion
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-
-    dependencies = [
-        ('epdb', '0001_squashed_0003_applicabilitydomain_url_compound_url_and_more'),
-    ]
-
-    operations = [
-        migrations.AlterModelOptions(
-            name='mlrelativereasoning',
-            options={},
-        ),
-        migrations.AlterField(
-            model_name='mlrelativereasoning',
-            name='data_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to='epdb.package', verbose_name='Data Packages'),
-        ),
-        migrations.AlterField(
-            model_name='mlrelativereasoning',
-            name='eval_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_eval_packages', to='epdb.package', verbose_name='Evaluation Packages'),
-        ),
-        migrations.AlterField(
-            model_name='mlrelativereasoning',
-            name='rule_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_rule_packages', to='epdb.package', verbose_name='Rule Packages'),
-        ),
-        migrations.CreateModel(
-            name='RuleBasedRelativeReasoning',
-            fields=[
-                ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
-                ('threshold', models.FloatField(default=0.5)),
-                ('eval_results', models.JSONField(blank=True, default=dict, null=True)),
-                ('model_status', models.CharField(choices=[('INITIAL', 'Initial'), ('INITIALIZING', 'Model is initializing.'), ('BUILDING', 'Model is building.'), ('BUILT_NOT_EVALUATED', 'Model is built and can be used for predictions, Model is not evaluated yet.'), ('EVALUATING', 'Model is evaluating'), ('FINISHED', 'Model has finished building and evaluation.'), ('ERROR', 'Model has failed.')], default='INITIAL')),
-                ('min_count', models.IntegerField(default=10)),
-                ('max_count', models.IntegerField(default=0)),
-                ('app_domain', models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain')),
-                ('data_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to='epdb.package', verbose_name='Data Packages')),
-                ('eval_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_eval_packages', to='epdb.package', verbose_name='Evaluation Packages')),
-                ('rule_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_rule_packages', to='epdb.package', verbose_name='Rule Packages')),
-            ],
-            options={
-                'abstract': False,
-            },
-            bases=('epdb.epmodel',),
-        ),
-        migrations.DeleteModel(
-            name='RuleBaseRelativeReasoning',
-        ),
-    ]

epdb/migrations/0005_alter_group_group_member.py

@@ -1,18 +0,0 @@
-# Generated by Django 5.2.1 on 2025-09-11 06:21
-
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-
-    dependencies = [
-        ('epdb', '0004_alter_mlrelativereasoning_options_and_more'),
-    ]
-
-    operations = [
-        migrations.AlterField(
-            model_name='group',
-            name='group_member',
-            field=models.ManyToManyField(blank=True, related_name='groups_in_group', to='epdb.group', verbose_name='Group member'),
-        ),
-    ]

epdb/migrations/0006_mlrelativereasoning_multigen_eval_and_more.py

@@ -1,23 +0,0 @@
-# Generated by Django 5.2.1 on 2025-09-18 06:42
-
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-
-    dependencies = [
-        ('epdb', '0005_alter_group_group_member'),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name='mlrelativereasoning',
-            name='multigen_eval',
-            field=models.BooleanField(default=False),
-        ),
-        migrations.AddField(
-            model_name='rulebasedrelativereasoning',
-            name='multigen_eval',
-            field=models.BooleanField(default=False),
-        ),
-    ]

epdb/migrations/0007_alter_enviformer_options_enviformer_app_domain_and_more.py

@@ -1,53 +0,0 @@
-# Generated by Django 5.2.1 on 2025-10-07 08:19
-
-import django.db.models.deletion
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-
-    dependencies = [
-        ('epdb', '0006_mlrelativereasoning_multigen_eval_and_more'),
-    ]
-
-    operations = [
-        migrations.AlterModelOptions(
-            name='enviformer',
-            options={},
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='app_domain',
-            field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain'),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='data_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to='epdb.package', verbose_name='Data Packages'),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='eval_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_eval_packages', to='epdb.package', verbose_name='Evaluation Packages'),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='eval_results',
-            field=models.JSONField(blank=True, default=dict, null=True),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='model_status',
-            field=models.CharField(choices=[('INITIAL', 'Initial'), ('INITIALIZING', 'Model is initializing.'), ('BUILDING', 'Model is building.'), ('BUILT_NOT_EVALUATED', 'Model is built and can be used for predictions, Model is not evaluated yet.'), ('EVALUATING', 'Model is evaluating'), ('FINISHED', 'Model has finished building and evaluation.'), ('ERROR', 'Model has failed.')], default='INITIAL'),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='multigen_eval',
-            field=models.BooleanField(default=False),
-        ),
-        migrations.AddField(
-            model_name='enviformer',
-            name='rule_packages',
-            field=models.ManyToManyField(related_name='%(app_label)s_%(class)s_rule_packages', to='epdb.package', verbose_name='Rule Packages'),
-        ),
-    ]

epdb/migrations/0008_enzymelink.py

@@ -1,64 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-10 06:58
-
-import django.db.models.deletion
-import django.utils.timezone
-import model_utils.fields
-import uuid
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0007_alter_enviformer_options_enviformer_app_domain_and_more"),
-    ]
-
-    operations = [
-        migrations.CreateModel(
-            name="EnzymeLink",
-            fields=[
-                (
-                    "id",
-                    models.BigAutoField(
-                        auto_created=True, primary_key=True, serialize=False, verbose_name="ID"
-                    ),
-                ),
-                (
-                    "created",
-                    model_utils.fields.AutoCreatedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="created"
-                    ),
-                ),
-                (
-                    "modified",
-                    model_utils.fields.AutoLastModifiedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="modified"
-                    ),
-                ),
-                (
-                    "uuid",
-                    models.UUIDField(
-                        default=uuid.uuid4, unique=True, verbose_name="UUID of this object"
-                    ),
-                ),
-                ("name", models.TextField(default="no name", verbose_name="Name")),
-                (
-                    "description",
-                    models.TextField(default="no description", verbose_name="Descriptions"),
-                ),
-                ("url", models.TextField(null=True, unique=True, verbose_name="URL")),
-                ("kv", models.JSONField(blank=True, default=dict, null=True)),
-                ("ec_number", models.TextField(verbose_name="EC Number")),
-                ("classification_level", models.IntegerField(verbose_name="Classification Level")),
-                ("linking_method", models.TextField(verbose_name="Linking Method")),
-                ("edge_evidence", models.ManyToManyField(to="epdb.edge")),
-                ("reaction_evidence", models.ManyToManyField(to="epdb.reaction")),
-                (
-                    "rule",
-                    models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to="epdb.rule"),
-                ),
-            ],
-            options={
-                "abstract": False,
-            },
-        ),
-    ]

epdb/migrations/0009_joblog.py

@@ -1,66 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-27 09:39
-
-import django.db.models.deletion
-import django.utils.timezone
-import model_utils.fields
-from django.conf import settings
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0008_enzymelink"),
-    ]
-
-    operations = [
-        migrations.CreateModel(
-            name="JobLog",
-            fields=[
-                (
-                    "id",
-                    models.BigAutoField(
-                        auto_created=True, primary_key=True, serialize=False, verbose_name="ID"
-                    ),
-                ),
-                (
-                    "created",
-                    model_utils.fields.AutoCreatedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="created"
-                    ),
-                ),
-                (
-                    "modified",
-                    model_utils.fields.AutoLastModifiedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="modified"
-                    ),
-                ),
-                ("task_id", models.UUIDField(unique=True)),
-                ("job_name", models.TextField()),
-                (
-                    "status",
-                    models.CharField(
-                        choices=[
-                            ("INITIAL", "Initial"),
-                            ("SUCCESS", "Success"),
-                            ("FAILURE", "Failure"),
-                            ("REVOKED", "Revoked"),
-                            ("IGNORED", "Ignored"),
-                        ],
-                        default="INITIAL",
-                        max_length=20,
-                    ),
-                ),
-                ("done_at", models.DateTimeField(blank=True, default=None, null=True)),
-                ("task_result", models.TextField(blank=True, default=None, null=True)),
-                (
-                    "user",
-                    models.ForeignKey(
-                        on_delete=django.db.models.deletion.CASCADE, to=settings.AUTH_USER_MODEL
-                    ),
-                ),
-            ],
-            options={
-                "abstract": False,
-            },
-        ),
-    ]

epdb/migrations/0010_license_cc_string.py

@@ -1,18 +0,0 @@
-# Generated by Django 5.2.7 on 2025-11-11 14:11
-
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0009_joblog"),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name="license",
-            name="cc_string",
-            field=models.TextField(default="by-nc-sa", verbose_name="CC string"),
-            preserve_default=False,
-        ),
-    ]

epdb/migrations/0011_auto_20251111_1413.py

@@ -1,59 +0,0 @@
-# Generated by Django 5.2.7 on 2025-11-11 14:13
-
-import re
-
-from django.contrib.postgres.aggregates import ArrayAgg
-from django.db import migrations
-from django.db.models import Min
-
-
-def set_cc(apps, schema_editor):
-    License = apps.get_model("epdb", "License")
-
-    # For all existing licenses extract cc_string from link
-    for license in License.objects.all():
-        pattern = r"/licenses/([^/]+)/4\.0"
-        match = re.search(pattern, license.link)
-        if match:
-            license.cc_string = match.group(1)
-            license.save()
-        else:
-            raise ValueError(f"Could not find license for {license.link}")
-
-    # Ensure we have all licenses
-    cc_strings = ["by", "by-nc", "by-nc-nd", "by-nc-sa", "by-nd", "by-sa"]
-    for cc_string in cc_strings:
-        if not License.objects.filter(cc_string=cc_string).exists():
-            new_license = License()
-            new_license.cc_string = cc_string
-            new_license.link = f"https://creativecommons.org/licenses/{cc_string}/4.0/"
-            new_license.image_link = f"https://licensebuttons.net/l/{cc_string}/4.0/88x31.png"
-            new_license.save()
-
-    # As we might have existing Licenses representing the same License,
-    # get min pk and all pks as a list
-    license_lookup_qs = License.objects.values("cc_string").annotate(
-        lowest_pk=Min("id"), all_pks=ArrayAgg("id", order_by=("id",))
-    )
-
-    license_lookup = {
-        row["cc_string"]: (row["lowest_pk"], row["all_pks"]) for row in license_lookup_qs
-    }
-
-    Packages = apps.get_model("epdb", "Package")
-
-    for k, v in license_lookup.items():
-        # Set min pk to all packages pointing to any of the duplicates
-        Packages.objects.filter(pk__in=v[1]).update(license_id=v[0])
-        # remove the min pk from "other" pks as we use them for deletion
-        v[1].remove(v[0])
-        # Delete redundant License objects
-        License.objects.filter(pk__in=v[1]).delete()
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0010_license_cc_string"),
-    ]
-
-    operations = [migrations.RunPython(set_cc)]

epdb/migrations/0012_node_stereo_removed_pathway_predicted.py

@@ -1,22 +0,0 @@
-# Generated by Django 5.2.7 on 2025-12-02 13:09
-
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0011_auto_20251111_1413"),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name="node",
-            name="stereo_removed",
-            field=models.BooleanField(default=False),
-        ),
-        migrations.AddField(
-            model_name="pathway",
-            name="predicted",
-            field=models.BooleanField(default=False),
-        ),
-    ]

epdb/migrations/0013_setting_expansion_schema.py

@@ -1,25 +0,0 @@
-# Generated by Django 5.2.7 on 2025-12-14 11:30
-
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0012_node_stereo_removed_pathway_predicted"),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name="setting",
-            name="expansion_schema",
-            field=models.CharField(
-                choices=[
-                    ("BFS", "Breadth First Search"),
-                    ("DFS", "Depth First Search"),
-                    ("GREEDY", "Greedy"),
-                ],
-                default="BFS",
-                max_length=20,
-            ),
-        ),
-    ]

epdb/migrations/0014_rename_expansion_schema_setting_expansion_scheme.py

@@ -1,17 +0,0 @@
-# Generated by Django 5.2.7 on 2025-12-14 16:02
-
-from django.db import migrations
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0013_setting_expansion_schema"),
-    ]
-
-    operations = [
-        migrations.RenameField(
-            model_name="setting",
-            old_name="expansion_schema",
-            new_name="expansion_scheme",
-        ),
-    ]

epdb/migrations/0019_remove_scenario_additional_information_and_more.py

@@ -1,6 +1,5 @@
-# Generated by Django 5.2.1 on 2025-07-22 20:58
+# Generated by Django 5.2.7 on 2026-03-06 10:51
 
-import datetime
 import django.contrib.auth.models
 import django.contrib.auth.validators
 import django.contrib.postgres.fields
@@ -19,11 +18,12 @@ class Migration(migrations.Migration):
     dependencies = [
         ('auth', '0012_alter_user_first_name_max_length'),
         ('contenttypes', '0002_remove_content_type_name'),
+        migrations.swappable_dependency(settings.EPDB_PACKAGE_MODEL),
     ]
 
     operations = [
         migrations.CreateModel(
-            name='Compound',
+            name='ApplicabilityDomain',
             fields=[
                 ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
                 ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
@@ -31,9 +31,33 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('num_neighbours', models.IntegerField(default=5)),
+                ('reliability_threshold', models.FloatField(default=0.5)),
+                ('local_compatibilty_threshold', models.FloatField(default=0.5)),
+                ('functional_groups', models.JSONField(blank=True, default=dict, null=True)),
+            ],
+            options={
+                'abstract': False,
+            },
+        ),
+        migrations.CreateModel(
+            name='Edge',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('name', models.TextField(default='no name', verbose_name='Name')),
+                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
             ],
+            options={
+                'abstract': False,
+            },
         ),
         migrations.CreateModel(
             name='EPModel',
@@ -44,7 +68,10 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('model_status', models.CharField(choices=[('INITIAL', 'Initial'), ('INITIALIZING', 'Model is initializing.'), ('BUILDING', 'Model is building.'), ('BUILT_NOT_EVALUATED', 'Model is built and can be used for predictions, Model is not evaluated yet.'), ('EVALUATING', 'Model is evaluating'), ('FINISHED', 'Model has finished building and evaluation.'), ('ERROR', 'Model has failed.')], default='INITIAL')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
                 ('polymorphic_ctype', models.ForeignKey(editable=False, null=True, on_delete=django.db.models.deletion.CASCADE, related_name='polymorphic_%(app_label)s.%(class)s_set+', to='contenttypes.contenttype')),
             ],
             options={
@@ -52,6 +79,27 @@ class Migration(migrations.Migration):
                 'base_manager_name': 'objects',
             },
         ),
+        migrations.CreateModel(
+            name='ExternalDatabase',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, editable=False, unique=True)),
+                ('name', models.CharField(max_length=100, unique=True, verbose_name='Database Name')),
+                ('full_name', models.CharField(blank=True, max_length=255, verbose_name='Full Database Name')),
+                ('description', models.TextField(blank=True, verbose_name='Description')),
+                ('base_url', models.URLField(blank=True, null=True, verbose_name='Base URL')),
+                ('url_pattern', models.CharField(blank=True, help_text="URL pattern with {id} placeholder, e.g., 'https://pubchem.ncbi.nlm.nih.gov/compound/{id}'", max_length=500, verbose_name='URL Pattern')),
+                ('is_active', models.BooleanField(default=True, verbose_name='Is Active')),
+            ],
+            options={
+                'verbose_name': 'External Database',
+                'verbose_name_plural': 'External Databases',
+                'db_table': 'epdb_external_database',
+                'ordering': ['name'],
+            },
+        ),
         migrations.CreateModel(
             name='Permission',
             fields=[
@@ -65,6 +113,7 @@ class Migration(migrations.Migration):
             name='License',
             fields=[
                 ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('cc_string', models.TextField(verbose_name='CC string')),
                 ('link', models.URLField(verbose_name='link')),
                 ('image_link', models.URLField(verbose_name='Image link')),
             ],
@@ -78,8 +127,11 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
+                ('polymorphic_ctype', models.ForeignKey(editable=False, null=True, on_delete=django.db.models.deletion.CASCADE, related_name='polymorphic_%(app_label)s.%(class)s_set+', to='contenttypes.contenttype')),
             ],
             options={
                 'abstract': False,
@@ -101,6 +153,9 @@ class Migration(migrations.Migration):
                 ('date_joined', models.DateTimeField(default=django.utils.timezone.now, verbose_name='date joined')),
                 ('email', models.EmailField(max_length=254, unique=True)),
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('is_reviewer', models.BooleanField(default=False)),
+                ('default_package', models.ForeignKey(null=True, on_delete=django.db.models.deletion.SET_NULL, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Default Package')),
                 ('groups', models.ManyToManyField(blank=True, help_text='The groups this user belongs to. A user will get all permissions granted to each of their groups.', related_name='user_set', related_query_name='user', to='auth.group', verbose_name='groups')),
                 ('user_permissions', models.ManyToManyField(blank=True, help_text='Specific permissions for this user.', related_name='user_set', related_query_name='user', to='auth.permission', verbose_name='user permissions')),
             ],
@@ -117,11 +172,34 @@ class Migration(migrations.Migration):
             name='APIToken',
             fields=[
                 ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
-                ('hashed_key', models.CharField(max_length=128, unique=True)),
-                ('created', models.DateTimeField(auto_now_add=True)),
-                ('expires_at', models.DateTimeField(blank=True, default=datetime.datetime(2025, 10, 20, 20, 58, 48, 351675, tzinfo=datetime.timezone.utc), null=True)),
-                ('name', models.CharField(blank=True, help_text='Optional name for the token', max_length=100)),
-                ('user', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.AUTH_USER_MODEL)),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('hashed_key', models.CharField(help_text='SHA-256 hash of the token key', max_length=128, unique=True)),
+                ('expires_at', models.DateTimeField(blank=True, help_text='Token expiration time (null for no expiration)', null=True)),
+                ('name', models.CharField(help_text='Descriptive name for this token', max_length=100)),
+                ('is_active', models.BooleanField(default=True, help_text='Whether this token is active')),
+                ('user', models.ForeignKey(help_text='User who owns this token', on_delete=django.db.models.deletion.CASCADE, related_name='api_tokens', to=settings.AUTH_USER_MODEL)),
+            ],
+            options={
+                'verbose_name': 'API Token',
+                'verbose_name_plural': 'API Tokens',
+                'db_table': 'epdb_api_token',
+                'ordering': ['-created'],
+            },
+        ),
+        migrations.CreateModel(
+            name='Compound',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('name', models.TextField(default='no name', verbose_name='Name')),
+                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
             ],
         ),
         migrations.CreateModel(
@@ -133,6 +211,7 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
                 ('smiles', models.TextField(verbose_name='SMILES')),
@@ -151,54 +230,16 @@ class Migration(migrations.Migration):
             field=models.ForeignKey(null=True, on_delete=django.db.models.deletion.CASCADE, related_name='compound_default_structure', to='epdb.compoundstructure', verbose_name='Default Structure'),
         ),
         migrations.CreateModel(
-            name='Edge',
-            fields=[
-                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
-                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
-                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
-                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
-                ('name', models.TextField(default='no name', verbose_name='Name')),
-                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
-                ('kv', models.JSONField(blank=True, default=dict, null=True)),
-                ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
-                ('polymorphic_ctype', models.ForeignKey(editable=False, null=True, on_delete=django.db.models.deletion.CASCADE, related_name='polymorphic_%(app_label)s.%(class)s_set+', to='contenttypes.contenttype')),
-            ],
-            options={
-                'abstract': False,
-                'base_manager_name': 'objects',
-            },
-        ),
-        migrations.CreateModel(
-            name='EnviFormer',
+            name='PropertyPluginModel',
             fields=[
                 ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
                 ('threshold', models.FloatField(default=0.5)),
+                ('eval_results', models.JSONField(blank=True, default=dict, null=True)),
+                ('multigen_eval', models.BooleanField(default=False)),
+                ('plugin_identifier', models.CharField(max_length=255)),
             ],
             options={
                 'abstract': False,
-                'base_manager_name': 'objects',
-            },
-            bases=('epdb.epmodel',),
-        ),
-        migrations.CreateModel(
-            name='PluginModel',
-            fields=[
-                ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
-            ],
-            options={
-                'abstract': False,
-                'base_manager_name': 'objects',
-            },
-            bases=('epdb.epmodel',),
-        ),
-        migrations.CreateModel(
-            name='RuleBaseRelativeReasoning',
-            fields=[
-                ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
-            ],
-            options={
-                'abstract': False,
-                'base_manager_name': 'objects',
             },
             bases=('epdb.epmodel',),
         ),
@@ -209,10 +250,11 @@ class Migration(migrations.Migration):
                 ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
                 ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('name', models.TextField(verbose_name='Group name')),
                 ('public', models.BooleanField(default=False, verbose_name='Public Group')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
-                ('group_member', models.ManyToManyField(related_name='groups_in_group', to='epdb.group', verbose_name='Group member')),
+                ('group_member', models.ManyToManyField(blank=True, related_name='groups_in_group', to='epdb.group', verbose_name='Group member')),
                 ('owner', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.AUTH_USER_MODEL, verbose_name='Group Owner')),
                 ('user_member', models.ManyToManyField(related_name='users_in_group', to=settings.AUTH_USER_MODEL, verbose_name='User members')),
             ],
@@ -225,6 +267,41 @@ class Migration(migrations.Migration):
             name='default_group',
             field=models.ForeignKey(null=True, on_delete=django.db.models.deletion.SET_NULL, related_name='default_group', to='epdb.group', verbose_name='Default Group'),
         ),
+        migrations.CreateModel(
+            name='JobLog',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('task_id', models.UUIDField(unique=True)),
+                ('job_name', models.TextField()),
+                ('status', models.CharField(choices=[('INITIAL', 'Initial'), ('SUCCESS', 'Success'), ('FAILURE', 'Failure'), ('REVOKED', 'Revoked'), ('IGNORED', 'Ignored')], default='INITIAL', max_length=20)),
+                ('done_at', models.DateTimeField(blank=True, default=None, null=True)),
+                ('task_result', models.TextField(blank=True, default=None, null=True)),
+                ('user', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.AUTH_USER_MODEL)),
+            ],
+            options={
+                'abstract': False,
+            },
+        ),
+        migrations.CreateModel(
+            name='Package',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('name', models.TextField(default='no name', verbose_name='Name')),
+                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('reviewed', models.BooleanField(default=False, verbose_name='Reviewstatus')),
+                ('license', models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.license', verbose_name='License')),
+            ],
+            options={
+                'swappable': 'EPDB_PACKAGE_MODEL',
+            },
+        ),
         migrations.CreateModel(
             name='Node',
             fields=[
@@ -234,9 +311,11 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
                 ('depth', models.IntegerField(verbose_name='Node depth')),
+                ('stereo_removed', models.BooleanField(default=False)),
                 ('default_node_label', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, related_name='default_node_structure', to='epdb.compoundstructure', verbose_name='Default Node Label')),
                 ('node_labels', models.ManyToManyField(related_name='node_structures', to='epdb.compoundstructure', verbose_name='All Node Labels')),
                 ('out_edges', models.ManyToManyField(to='epdb.edge', verbose_name='Outgoing Edges')),
@@ -255,38 +334,6 @@ class Migration(migrations.Migration):
             name='start_nodes',
             field=models.ManyToManyField(related_name='edge_educts', to='epdb.node', verbose_name='Start Nodes'),
         ),
-        migrations.CreateModel(
-            name='Package',
-            fields=[
-                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
-                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
-                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
-                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
-                ('name', models.TextField(default='no name', verbose_name='Name')),
-                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
-                ('kv', models.JSONField(blank=True, default=dict, null=True)),
-                ('reviewed', models.BooleanField(default=False, verbose_name='Reviewstatus')),
-                ('license', models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.license', verbose_name='License')),
-            ],
-            options={
-                'abstract': False,
-            },
-        ),
-        migrations.AddField(
-            model_name='epmodel',
-            name='package',
-            field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package'),
-        ),
-        migrations.AddField(
-            model_name='compound',
-            name='package',
-            field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package'),
-        ),
-        migrations.AddField(
-            model_name='user',
-            name='default_package',
-            field=models.ForeignKey(null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.package', verbose_name='Default Package'),
-        ),
         migrations.CreateModel(
             name='SequentialRule',
             fields=[
@@ -309,16 +356,6 @@ class Migration(migrations.Migration):
             },
             bases=('epdb.rule',),
         ),
-        migrations.AddField(
-            model_name='rule',
-            name='package',
-            field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package'),
-        ),
-        migrations.AddField(
-            model_name='rule',
-            name='polymorphic_ctype',
-            field=models.ForeignKey(editable=False, null=True, on_delete=django.db.models.deletion.CASCADE, related_name='polymorphic_%(app_label)s.%(class)s_set+', to='contenttypes.contenttype'),
-        ),
         migrations.CreateModel(
             name='Pathway',
             fields=[
@@ -328,9 +365,11 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
-                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package')),
+                ('predicted', models.BooleanField(default=False)),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
             ],
             options={
                 'abstract': False,
@@ -355,12 +394,13 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('aliases', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), default=list, size=None, verbose_name='Aliases')),
                 ('multi_step', models.BooleanField(verbose_name='Multistep Reaction')),
                 ('medline_references', django.contrib.postgres.fields.ArrayField(base_field=models.TextField(), null=True, size=None, verbose_name='Medline References')),
                 ('educts', models.ManyToManyField(related_name='reaction_educts', to='epdb.compoundstructure', verbose_name='Educts')),
-                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
                 ('products', models.ManyToManyField(related_name='reaction_products', to='epdb.compoundstructure', verbose_name='Products')),
                 ('rules', models.ManyToManyField(related_name='reaction_rule', to='epdb.rule', verbose_name='Rule')),
             ],
@@ -368,6 +408,28 @@ class Migration(migrations.Migration):
                 'abstract': False,
             },
         ),
+        migrations.CreateModel(
+            name='EnzymeLink',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
+                ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
+                ('name', models.TextField(default='no name', verbose_name='Name')),
+                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('ec_number', models.TextField(verbose_name='EC Number')),
+                ('classification_level', models.IntegerField(verbose_name='Classification Level')),
+                ('linking_method', models.TextField(verbose_name='Linking Method')),
+                ('edge_evidence', models.ManyToManyField(to='epdb.edge')),
+                ('rule', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.rule')),
+                ('reaction_evidence', models.ManyToManyField(to='epdb.reaction')),
+            ],
+            options={
+                'abstract': False,
+            },
+        ),
         migrations.AddField(
             model_name='edge',
             name='edge_label',
@@ -382,12 +444,11 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('scenario_date', models.CharField(default='No date', max_length=256)),
                 ('scenario_type', models.CharField(default='Not specified', max_length=256)),
-                ('additional_information', models.JSONField(verbose_name='Additional Information')),
-                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Package')),
-                ('parent', models.ForeignKey(default=None, null=True, on_delete=django.db.models.deletion.CASCADE, to='epdb.scenario')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
             ],
             options={
                 'abstract': False,
@@ -437,14 +498,17 @@ class Migration(migrations.Migration):
                 ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
                 ('name', models.TextField(default='no name', verbose_name='Name')),
                 ('description', models.TextField(default='no description', verbose_name='Descriptions')),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
                 ('kv', models.JSONField(blank=True, default=dict, null=True)),
                 ('public', models.BooleanField(default=False)),
                 ('global_default', models.BooleanField(default=False)),
                 ('max_depth', models.IntegerField(default=5, verbose_name='Setting Max Depth')),
                 ('max_nodes', models.IntegerField(default=30, verbose_name='Setting Max Number of Nodes')),
                 ('model_threshold', models.FloatField(blank=True, default=0.25, null=True, verbose_name='Setting Model Threshold')),
+                ('expansion_scheme', models.CharField(choices=[('BFS', 'Breadth First Search'), ('DFS', 'Depth First Search'), ('GREEDY', 'Greedy')], default='BFS', max_length=20)),
                 ('model', models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.epmodel', verbose_name='Setting EPModel')),
-                ('rule_packages', models.ManyToManyField(blank=True, related_name='setting_rule_packages', to='epdb.package', verbose_name='Setting Rule Packages')),
+                ('rule_packages', models.ManyToManyField(blank=True, related_name='setting_rule_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Setting Rule Packages')),
+                ('property_models', models.ManyToManyField(blank=True, related_name='settings', to='epdb.propertypluginmodel', verbose_name='Setting Property Models')),
             ],
             options={
                 'abstract': False,
@@ -461,39 +525,103 @@ class Migration(migrations.Migration):
             field=models.ForeignKey(null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.setting', verbose_name='The users default settings'),
         ),
         migrations.CreateModel(
-            name='MLRelativeReasoning',
+            name='EnviFormer',
             fields=[
                 ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
                 ('threshold', models.FloatField(default=0.5)),
-                ('model_status', models.CharField(choices=[('INITIAL', 'Initial'), ('INITIALIZING', 'Model is initializing.'), ('BUILDING', 'Model is building.'), ('BUILT_NOT_EVALUATED', 'Model is built and can be used for predictions, Model is not evaluated yet.'), ('EVALUATING', 'Model is evaluating'), ('FINISHED', 'Model has finished building and evaluation.'), ('ERROR', 'Model has failed.')], default='INITIAL')),
                 ('eval_results', models.JSONField(blank=True, default=dict, null=True)),
-                ('data_packages', models.ManyToManyField(related_name='data_packages', to='epdb.package', verbose_name='Data Packages')),
-                ('eval_packages', models.ManyToManyField(related_name='eval_packages', to='epdb.package', verbose_name='Evaluation Packages')),
-                ('rule_packages', models.ManyToManyField(related_name='rule_packages', to='epdb.package', verbose_name='Rule Packages')),
+                ('multigen_eval', models.BooleanField(default=False)),
+                ('app_domain', models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain')),
+                ('data_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Data Packages')),
+                ('eval_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_eval_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Evaluation Packages')),
+                ('rule_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_rule_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Rule Packages')),
             ],
             options={
                 'abstract': False,
-                'base_manager_name': 'objects',
             },
             bases=('epdb.epmodel',),
         ),
         migrations.CreateModel(
-            name='ApplicabilityDomain',
+            name='MLRelativeReasoning',
+            fields=[
+                ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
+                ('threshold', models.FloatField(default=0.5)),
+                ('eval_results', models.JSONField(blank=True, default=dict, null=True)),
+                ('multigen_eval', models.BooleanField(default=False)),
+                ('app_domain', models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain')),
+                ('data_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Data Packages')),
+                ('eval_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_eval_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Evaluation Packages')),
+                ('rule_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_rule_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Rule Packages')),
+            ],
+            options={
+                'abstract': False,
+            },
+            bases=('epdb.epmodel',),
+        ),
+        migrations.AddField(
+            model_name='applicabilitydomain',
+            name='model',
+            field=models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.mlrelativereasoning'),
+        ),
+        migrations.AddField(
+            model_name='propertypluginmodel',
+            name='app_domain',
+            field=models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain'),
+        ),
+        migrations.AddField(
+            model_name='propertypluginmodel',
+            name='data_packages',
+            field=models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_data_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Data Packages'),
+        ),
+        migrations.AddField(
+            model_name='propertypluginmodel',
+            name='eval_packages',
+            field=models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_eval_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Evaluation Packages'),
+        ),
+        migrations.AddField(
+            model_name='propertypluginmodel',
+            name='rule_packages',
+            field=models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_rule_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Rule Packages'),
+        ),
+        migrations.CreateModel(
+            name='RuleBasedRelativeReasoning',
+            fields=[
+                ('epmodel_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, primary_key=True, serialize=False, to='epdb.epmodel')),
+                ('threshold', models.FloatField(default=0.5)),
+                ('eval_results', models.JSONField(blank=True, default=dict, null=True)),
+                ('multigen_eval', models.BooleanField(default=False)),
+                ('min_count', models.IntegerField(default=10)),
+                ('max_count', models.IntegerField(default=0)),
+                ('app_domain', models.ForeignKey(blank=True, default=None, null=True, on_delete=django.db.models.deletion.SET_NULL, to='epdb.applicabilitydomain')),
+                ('data_packages', models.ManyToManyField(related_name='%(app_label)s_%(class)s_data_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Data Packages')),
+                ('eval_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_eval_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Evaluation Packages')),
+                ('rule_packages', models.ManyToManyField(blank=True, related_name='%(app_label)s_%(class)s_rule_packages', to=settings.EPDB_PACKAGE_MODEL, verbose_name='Rule Packages')),
+            ],
+            options={
+                'abstract': False,
+            },
+            bases=('epdb.epmodel',),
+        ),
+        migrations.CreateModel(
+            name='ExternalIdentifier',
             fields=[
                 ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
                 ('created', model_utils.fields.AutoCreatedField(default=django.utils.timezone.now, editable=False, verbose_name='created')),
                 ('modified', model_utils.fields.AutoLastModifiedField(default=django.utils.timezone.now, editable=False, verbose_name='modified')),
-                ('uuid', models.UUIDField(default=uuid.uuid4, unique=True, verbose_name='UUID of this object')),
-                ('name', models.TextField(default='no name', verbose_name='Name')),
-                ('description', models.TextField(default='no description', verbose_name='Descriptions')),
-                ('kv', models.JSONField(blank=True, default=dict, null=True)),
-                ('num_neighbours', models.FloatField(default=5)),
-                ('reliability_threshold', models.FloatField(default=0.5)),
-                ('local_compatibilty_threshold', models.FloatField(default=0.5)),
-                ('model', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.mlrelativereasoning')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, editable=False, unique=True)),
+                ('object_id', models.IntegerField()),
+                ('identifier_value', models.CharField(max_length=255, verbose_name='Identifier Value')),
+                ('url', models.URLField(blank=True, null=True, verbose_name='Direct URL')),
+                ('is_primary', models.BooleanField(default=False, help_text='Mark this as the primary identifier for this database', verbose_name='Is Primary')),
+                ('content_type', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='contenttypes.contenttype')),
+                ('database', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.externaldatabase', verbose_name='External Database')),
             ],
             options={
-                'abstract': False,
+                'verbose_name': 'External Identifier',
+                'verbose_name_plural': 'External Identifiers',
+                'db_table': 'epdb_external_identifier',
+                'indexes': [models.Index(fields=['content_type', 'object_id'], name='epdb_extern_content_b76813_idx'), models.Index(fields=['database', 'identifier_value'], name='epdb_extern_databas_486422_idx')],
+                'unique_together': {('content_type', 'object_id', 'database', 'identifier_value')},
             },
         ),
         migrations.CreateModel(
@@ -552,13 +680,32 @@ class Migration(migrations.Migration):
             name='compound',
             unique_together={('uuid', 'package')},
         ),
+        migrations.CreateModel(
+            name='AdditionalInformation',
+            fields=[
+                ('id', models.BigAutoField(auto_created=True, primary_key=True, serialize=False, verbose_name='ID')),
+                ('uuid', models.UUIDField(default=uuid.uuid4, editable=False, unique=True)),
+                ('url', models.TextField(null=True, unique=True, verbose_name='URL')),
+                ('kv', models.JSONField(blank=True, default=dict, null=True)),
+                ('type', models.TextField(verbose_name='Additional Information Type')),
+                ('data', models.JSONField(blank=True, default=dict, null=True)),
+                ('object_id', models.PositiveBigIntegerField(blank=True, null=True)),
+                ('content_type', models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.CASCADE, to='contenttypes.contenttype')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Package')),
+                ('scenario', models.ForeignKey(blank=True, null=True, on_delete=django.db.models.deletion.CASCADE, related_name='scenario_additional_information', to='epdb.scenario')),
+            ],
+            options={
+                'indexes': [models.Index(fields=['type'], name='epdb_additi_type_394349_idx'), models.Index(fields=['scenario', 'type'], name='epdb_additi_scenari_a59edf_idx'), models.Index(fields=['content_type', 'object_id'], name='epdb_additi_content_44d4b4_idx'), models.Index(fields=['scenario', 'content_type', 'object_id'], name='epdb_additi_scenari_ef2bf5_idx')],
+                'constraints': [models.CheckConstraint(condition=models.Q(models.Q(('content_type__isnull', True), ('object_id__isnull', True)), models.Q(('content_type__isnull', False), ('object_id__isnull', False)), _connector='OR'), name='ck_addinfo_gfk_pair'), models.CheckConstraint(condition=models.Q(('scenario__isnull', False), ('content_type__isnull', False), _connector='OR'), name='ck_addinfo_not_both_null')],
+            },
+        ),
         migrations.CreateModel(
             name='GroupPackagePermission',
             fields=[
                 ('permission_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, to='epdb.permission')),
                 ('uuid', models.UUIDField(default=uuid.uuid4, primary_key=True, serialize=False, verbose_name='UUID of this object')),
                 ('group', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.group', verbose_name='Permission to')),
-                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Permission on')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Permission on')),
             ],
             options={
                 'unique_together': {('package', 'group')},
@@ -570,7 +717,7 @@ class Migration(migrations.Migration):
             fields=[
                 ('permission_ptr', models.OneToOneField(auto_created=True, on_delete=django.db.models.deletion.CASCADE, parent_link=True, to='epdb.permission')),
                 ('uuid', models.UUIDField(default=uuid.uuid4, primary_key=True, serialize=False, verbose_name='UUID of this object')),
-                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to='epdb.package', verbose_name='Permission on')),
+                ('package', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.EPDB_PACKAGE_MODEL, verbose_name='Permission on')),
                 ('user', models.ForeignKey(on_delete=django.db.models.deletion.CASCADE, to=settings.AUTH_USER_MODEL, verbose_name='Permission to')),
             ],
             options={

epdb/migrations/0020_alter_compoundstructure_options_and_more.py

@@ -0,0 +1,65 @@
+# Generated by Django 5.2.7 on 2026-03-09 10:41
+
+import django.db.models.deletion
+from django.db import migrations, models
+
+
+def populate_polymorphic_ctype(apps, schema_editor):
+    ContentType = apps.get_model("contenttypes", "ContentType")
+    Compound = apps.get_model("epdb", "Compound")
+    CompoundStructure = apps.get_model("epdb", "CompoundStructure")
+
+    # Update Compound records
+    compound_ct = ContentType.objects.get_for_model(Compound)
+    Compound.objects.filter(polymorphic_ctype__isnull=True).update(polymorphic_ctype=compound_ct)
+
+    # Update CompoundStructure records
+    compound_structure_ct = ContentType.objects.get_for_model(CompoundStructure)
+    CompoundStructure.objects.filter(polymorphic_ctype__isnull=True).update(
+        polymorphic_ctype=compound_structure_ct
+    )
+
+
+def reverse_populate_polymorphic_ctype(apps, schema_editor):
+    Compound = apps.get_model("epdb", "Compound")
+    CompoundStructure = apps.get_model("epdb", "CompoundStructure")
+
+    Compound.objects.all().update(polymorphic_ctype=None)
+    CompoundStructure.objects.all().update(polymorphic_ctype=None)
+
+
+class Migration(migrations.Migration):
+    dependencies = [
+        ("contenttypes", "0002_remove_content_type_name"),
+        ("epdb", "0019_remove_scenario_additional_information_and_more"),
+    ]
+
+    operations = [
+        migrations.AlterModelOptions(
+            name="compoundstructure",
+            options={"base_manager_name": "objects"},
+        ),
+        migrations.AddField(
+            model_name="compound",
+            name="polymorphic_ctype",
+            field=models.ForeignKey(
+                editable=False,
+                null=True,
+                on_delete=django.db.models.deletion.CASCADE,
+                related_name="polymorphic_%(app_label)s.%(class)s_set+",
+                to="contenttypes.contenttype",
+            ),
+        ),
+        migrations.AddField(
+            model_name="compoundstructure",
+            name="polymorphic_ctype",
+            field=models.ForeignKey(
+                editable=False,
+                null=True,
+                on_delete=django.db.models.deletion.CASCADE,
+                related_name="polymorphic_%(app_label)s.%(class)s_set+",
+                to="contenttypes.contenttype",
+            ),
+        ),
+        migrations.RunPython(populate_polymorphic_ctype, reverse_populate_polymorphic_ctype),
+    ]

epdb/migrations/0021_classifierpluginmodel.py

@@ -0,0 +1,75 @@
+# Generated by Django 5.2.7 on 2026-03-25 11:44
+
+import django.db.models.deletion
+from django.conf import settings
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+    dependencies = [
+        ("epdb", "0020_alter_compoundstructure_options_and_more"),
+    ]
+
+    operations = [
+        migrations.CreateModel(
+            name="ClassifierPluginModel",
+            fields=[
+                (
+                    "epmodel_ptr",
+                    models.OneToOneField(
+                        auto_created=True,
+                        on_delete=django.db.models.deletion.CASCADE,
+                        parent_link=True,
+                        primary_key=True,
+                        serialize=False,
+                        to="epdb.epmodel",
+                    ),
+                ),
+                ("threshold", models.FloatField(default=0.5)),
+                ("eval_results", models.JSONField(blank=True, default=dict, null=True)),
+                ("multigen_eval", models.BooleanField(default=False)),
+                ("plugin_identifier", models.CharField(max_length=255)),
+                ("plugin_config", models.JSONField(blank=True, default=dict, null=True)),
+                (
+                    "app_domain",
+                    models.ForeignKey(
+                        blank=True,
+                        default=None,
+                        null=True,
+                        on_delete=django.db.models.deletion.SET_NULL,
+                        to="epdb.applicabilitydomain",
+                    ),
+                ),
+                (
+                    "data_packages",
+                    models.ManyToManyField(
+                        related_name="%(app_label)s_%(class)s_data_packages",
+                        to=settings.EPDB_PACKAGE_MODEL,
+                        verbose_name="Data Packages",
+                    ),
+                ),
+                (
+                    "eval_packages",
+                    models.ManyToManyField(
+                        blank=True,
+                        related_name="%(app_label)s_%(class)s_eval_packages",
+                        to=settings.EPDB_PACKAGE_MODEL,
+                        verbose_name="Evaluation Packages",
+                    ),
+                ),
+                (
+                    "rule_packages",
+                    models.ManyToManyField(
+                        blank=True,
+                        related_name="%(app_label)s_%(class)s_rule_packages",
+                        to=settings.EPDB_PACKAGE_MODEL,
+                        verbose_name="Rule Packages",
+                    ),
+                ),
+            ],
+            options={
+                "abstract": False,
+            },
+            bases=("epdb.epmodel",),
+        ),
+    ]