[Fix] Mitigate XSS attack vector by cleaning input before it hits our Database (#171)

## Changes

- All text input fields are now cleaned with nh3 to remove html tags. We allow certain html tags under `settings.py/ALLOWED_HTML_TAGS` so we can easily update the tags we allow in the future.
- All names and descriptions now use the template tag `nh_safe` in all html files.
- Usernames and emails are a small exception and are not allowed any html tags

Co-authored-by: Liam Brydon <62733830+MyCreativityOutlet@users.noreply.github.com>
Co-authored-by: jebus <lorsbach@envipath.com>
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#171
Reviewed-by: jebus <lorsbach@envipath.com>
Co-authored-by: liambrydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: liambrydon <lbry121@aucklanduni.ac.nz>

.env.prod.example

@@ -16,3 +16,5 @@ POSTGRES_PORT=
 # MAIL
 EMAIL_HOST_USER=
 EMAIL_HOST_PASSWORD=
+# MATOMO
+MATOMO_SITE_ID

.gitea/workflows/ci.yaml

@@ -0,0 +1,116 @@
+name: CI
+
+on:
+  pull_request:
+    branches:
+      - develop
+  workflow_dispatch:
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+
+    services:
+      postgres:
+        image: postgres:16
+        env:
+          POSTGRES_USER: ${{ vars.POSTGRES_USER }}
+          POSTGRES_PASSWORD: ${{ secrets.POSTGRES_PASSWORD }}
+          POSTGRES_DB: ${{ vars.POSTGRES_DB }}
+        ports:
+          - ${{ vars.POSTGRES_PORT}}:5432
+        options: >-
+          --health-cmd="pg_isready -U postgres"
+          --health-interval=10s
+          --health-timeout=5s
+          --health-retries=5
+
+      #redis:
+      #  image: redis:7
+      #  ports:
+      #    - 6379:6379
+      #  options: >-
+      #    --health-cmd "redis-cli ping"
+      #    --health-interval=10s
+      #    --health-timeout=5s
+      #    --health-retries=5
+
+    env:
+      RUNNER_TOOL_CACHE: /toolcache
+      EP_DATA_DIR: /opt/enviPy/
+      ALLOWED_HOSTS: 127.0.0.1,localhost
+      DEBUG: True
+      LOG_LEVEL: DEBUG
+      MODEL_BUILDING_ENABLED: True
+      APPLICABILITY_DOMAIN_ENABLED: True
+      ENVIFORMER_PRESENT: True
+      ENVIFORMER_DEVICE: cpu
+      FLAG_CELERY_PRESENT: False
+      PLUGINS_ENABLED: True
+      SERVER_URL: http://localhost:8000
+      ADMIN_APPROVAL_REQUIRED: True
+      REGISTRATION_MANDATORY: True
+      LOG_DIR: ''
+      # DB
+      POSTGRES_SERVICE_NAME: postgres
+      POSTGRES_DB: ${{ vars.POSTGRES_DB }}
+      POSTGRES_USER: ${{ vars.POSTGRES_USER }}
+      POSTGRES_PASSWORD: ${{ secrets.POSTGRES_PASSWORD }}
+      POSTGRES_PORT: 5432
+      # SENTRY
+      SENTRY_ENABLED: False
+      # MS ENTRA
+      MS_ENTRA_ENABLED: False
+
+    steps:
+
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Install system tools via apt
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y postgresql-client redis-tools openjdk-11-jre-headless
+
+      - name: Setup ssh
+        run: |
+          echo "${{ secrets.ENVIPY_CI_PRIVATE_KEY }}" > ~/.ssh/id_ed25519
+          chmod 600 ~/.ssh/id_ed25519
+          ssh-keyscan git.envipath.com >> ~/.ssh/known_hosts
+          eval $(ssh-agent -s)
+          ssh-add ~/.ssh/id_ed25519
+
+      - name: Install pnpm
+        uses: pnpm/action-setup@v4
+        with:
+          version: 10
+
+      - name: Use Node.js
+        uses: actions/setup-node@v4
+        with:
+          node-version: 20
+          cache: "pnpm"
+
+      - name: Install uv
+        uses: astral-sh/setup-uv@v6
+        with:
+          enable-cache: true
+
+      - name: Setup venv
+        run: |
+          uv sync --locked --all-extras --dev
+
+      - name: Wait for services
+        run: |
+          until pg_isready -h postgres -U postgres; do sleep 2; done
+          # until redis-cli -h redis ping; do sleep 2; done
+
+      - name: Run Django migrations
+        run: |
+          source .venv/bin/activate
+          python manage.py migrate --noinput
+
+      - name: Run Django tests
+        run: |
+          source .venv/bin/activate
+          python manage.py test tests --exclude-tag slow

envipath/settings.py

@@ -92,6 +92,8 @@ TEMPLATES = [
     },
 ]
 
+ALLOWED_HTML_TAGS = {'b', 'i', 'u', 'br', 'em', 'mark', 'p', 's', 'strong'}
+
 WSGI_APPLICATION = "envipath.wsgi.application"
 
 # Database
@@ -357,3 +359,6 @@ if MS_ENTRA_ENABLED:
     MS_ENTRA_AUTHORITY = f"https://login.microsoftonline.com/{MS_ENTRA_TENANT_ID}"
     MS_ENTRA_REDIRECT_URI = os.environ["MS_REDIRECT_URI"]
     MS_ENTRA_SCOPES = os.environ.get("MS_SCOPES", "").split(",")
+
+# Site ID 10 -> beta.envipath.org
+MATOMO_SITE_ID = os.environ.get("MATOMO_SITE_ID", "10")

epdb/logic.py

@@ -4,6 +4,7 @@ import json
 from typing import Union, List, Optional, Set, Dict, Any
 from uuid import UUID
 
+import nh3
 from django.contrib.auth import get_user_model
 from django.db import transaction
 from django.conf import settings as s
@@ -185,6 +186,12 @@ class UserManager(object):
     def create_user(
         username, email, password, set_setting=True, add_to_group=True, *args, **kwargs
     ):
+        # Clean for potential XSS
+        clean_username = nh3.clean(username).strip()
+        clean_email = nh3.clean(email).strip()
+        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
 
@@ -262,8 +269,9 @@ class GroupManager(object):
     @staticmethod
     def create_group(current_user, name, description):
         g = Group()
-        g.name = name
-        g.description = description
+        # 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()
         g.owner = current_user
         g.save()
 
@@ -518,8 +526,13 @@ class PackageManager(object):
     @transaction.atomic
     def create_package(current_user, name: str, description: str = None):
         p = Package()
-        p.name = name
-        p.description = description
+
+        # Clean for potential XSS
+        p.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        if description is not None and description.strip() != "":
+            p.description = nh3.clean(description.strip(), tags=s.ALLOWED_HTML_TAGS).strip()
+
         p.save()
 
         up = UserPackagePermission()
@@ -1094,28 +1107,29 @@ class SettingManager(object):
         model: EPModel = None,
         model_threshold: float = None,
     ):
-        s = Setting()
-        s.name = name
-        s.description = description
-        s.max_nodes = max_nodes
-        s.max_depth = max_depth
-        s.model = model
-        s.model_threshold = model_threshold
+        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
 
-        s.save()
+        new_s.save()
 
         if rule_packages is not None:
             for r in rule_packages:
-                s.rule_packages.add(r)
-            s.save()
+                new_s.rule_packages.add(r)
+            new_s.save()
 
         usp = UserSettingPermission()
         usp.user = user
-        usp.setting = s
+        usp.setting = new_s
         usp.permission = Permission.ALL[0]
         usp.save()
 
-        return s
+        return new_s
 
     @staticmethod
     def get_default_setting(user: User):
@@ -1544,7 +1558,7 @@ class SPathway(object):
                         if self.prediction_setting.model.app_domain:
                             app_domain_assessment = self.prediction_setting.model.app_domain.assess(
                                 sub.smiles
-                            )[0]
+                            )
 
                             if self.persist is not None:
                                 n = self.snode_persist_lookup[sub]
@@ -1577,9 +1591,7 @@ class SPathway(object):
                                     if self.prediction_setting.model:
                                         if self.prediction_setting.model.app_domain:
                                             app_domain_assessment = (
-                                                self.prediction_setting.model.app_domain.assess(c)[
-                                                    0
-                                                ]
+                                                self.prediction_setting.model.app_domain.assess(c)
                                             )
 
                                     self.smiles_to_node[c] = SNode(

epdb/models.py

@@ -11,6 +11,7 @@ from typing import Union, List, Optional, Dict, Tuple, Set, Any
 from uuid import uuid4
 import math
 import joblib
+import nh3
 import numpy as np
 from django.conf import settings as s
 from django.contrib.auth.models import AbstractUser
@@ -28,7 +29,14 @@ from sklearn.metrics import precision_score, recall_score, jaccard_score
 from sklearn.model_selection import ShuffleSplit
 
 from utilities.chem import FormatConverter, ProductSet, PredictionResult, IndigoUtils
-from utilities.ml import Dataset, ApplicabilityDomainPCA, EnsembleClassifierChain, RelativeReasoning
+from utilities.ml import (
+    RuleBasedDataset,
+    ApplicabilityDomainPCA,
+    EnsembleClassifierChain,
+    RelativeReasoning,
+    EnviFormerDataset,
+    Dataset,
+)
 
 logger = logging.getLogger(__name__)
 
@@ -802,14 +810,16 @@ class Compound(EnviPathModel, AliasMixin, ScenarioMixin, ChemicalIdentifierMixin
         c = Compound()
         c.package = package
 
-        if name is None or name.strip() == "":
+        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 = description.strip()
+            c.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         c.save()
 
@@ -981,11 +991,11 @@ class CompoundStructure(EnviPathModel, AliasMixin, ScenarioMixin, ChemicalIdenti
             raise ValueError("Unpersisted Compound! Persist compound first!")
 
         cs = CompoundStructure()
+        # Clean for potential XSS
         if name is not None:
-            cs.name = name
-
+            cs.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
         if description is not None:
-            cs.description = description
+            cs.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         cs.smiles = smiles
         cs.compound = compound
@@ -1187,21 +1197,29 @@ class SimpleAmbitRule(SimpleRule):
         r = SimpleAmbitRule()
         r.package = package
 
-        if name is None or name.strip() == "":
+        if name is not None:
+            name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        if name is None or name == "":
             name = f"Rule {Rule.objects.filter(package=package).count() + 1}"
 
         r.name = name
-
         if description is not None and description.strip() != "":
-            r.description = description
+            r.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         r.smirks = smirks
 
         if reactant_filter_smarts is not None and reactant_filter_smarts.strip() != "":
-            r.reactant_filter_smarts = reactant_filter_smarts
+            if not FormatConverter.is_valid_smarts(reactant_filter_smarts.strip()):
+                raise ValueError(f'Reactant Filter SMARTS "{reactant_filter_smarts}" is invalid!')
+            else:
+                r.reactant_filter_smarts = reactant_filter_smarts.strip()
 
         if product_filter_smarts is not None and product_filter_smarts.strip() != "":
-            r.product_filter_smarts = product_filter_smarts
+            if not FormatConverter.is_valid_smarts(product_filter_smarts.strip()):
+                raise ValueError(f'Product Filter SMARTS "{product_filter_smarts}" is invalid!')
+            else:
+                r.product_filter_smarts = product_filter_smarts.strip()
 
         r.save()
         return r
@@ -1402,12 +1420,11 @@ class Reaction(EnviPathModel, AliasMixin, ScenarioMixin, ReactionIdentifierMixin
 
         r = Reaction()
         r.package = package
-
+        # Clean for potential XSS
         if name is not None and name.strip() != "":
-            r.name = name
-
+            r.name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
         if description is not None and name.strip() != "":
-            r.description = description
+            r.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         r.multi_step = multi_step
 
@@ -1573,12 +1590,14 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin):
         while len(queue):
             current = queue.pop()
             processed.add(current)
+
             nodes.append(current.d3_json())
 
-            for e in self.edges.filter(start_nodes=current).distinct():
-                for prod in e.end_nodes.all():
-                    if prod not in queue and prod not in processed:
-                        queue.append(prod)
+            for e in self.edges:
+                if current in e.start_nodes.all():
+                    for prod in e.end_nodes.all():
+                        if prod not in queue and prod not in processed:
+                            queue.append(prod)
 
         # We shouldn't lose or make up nodes...
         assert len(nodes) == len(self.nodes)
@@ -1713,14 +1732,15 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin):
     ):
         pw = Pathway()
         pw.package = package
-
-        if name is None or name.strip() == "":
+        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"Pathway {Pathway.objects.filter(package=package).count() + 1}"
 
         pw.name = name
-
         if description is not None and description.strip() != "":
-            pw.description = description
+            pw.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         pw.save()
         try:
@@ -2015,11 +2035,16 @@ class Edge(EnviPathModel, AliasMixin, ScenarioMixin):
         for node in end_nodes:
             e.end_nodes.add(node)
 
-        if name is None:
+        # Clean for potential XSS
+        # Cleaning technically not needed as it is also done in Reaction.create, including it here for consistency
+        if name is not None:
+            name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+        if name is None or name == "":
             name = f"Reaction {pathway.package.reactions.count() + 1}"
 
         if description is None:
             description = s.DEFAULT_VALUES["description"]
+        description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         r = Reaction.create(
             pathway.package,
@@ -2173,7 +2198,7 @@ class PackageBasedModel(EPModel):
 
         applicable_rules = self.applicable_rules
         reactions = list(self._get_reactions())
-        ds = Dataset.generate_dataset(reactions, applicable_rules, educts_only=True)
+        ds = RuleBasedDataset.generate_dataset(reactions, applicable_rules, educts_only=True)
 
         end = datetime.now()
         logger.debug(f"build_dataset took {(end - start).total_seconds()} seconds")
@@ -2182,7 +2207,7 @@ class PackageBasedModel(EPModel):
         ds.save(f)
         return ds
 
-    def load_dataset(self) -> "Dataset":
+    def load_dataset(self) -> "Dataset | RuleBasedDataset | EnviFormerDataset":
         ds_path = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.pkl")
         return Dataset.load(ds_path)
 
@@ -2223,7 +2248,7 @@ class PackageBasedModel(EPModel):
         self.model_status = self.BUILT_NOT_EVALUATED
         self.save()
 
-    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None):
+    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
         if self.model_status != self.BUILT_NOT_EVALUATED:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
@@ -2341,37 +2366,39 @@ class PackageBasedModel(EPModel):
             eval_reactions = list(
                 Reaction.objects.filter(package__in=self.eval_packages.all()).distinct()
             )
-            ds = Dataset.generate_dataset(eval_reactions, self.applicable_rules, educts_only=True)
+            ds = RuleBasedDataset.generate_dataset(
+                eval_reactions, self.applicable_rules, educts_only=True
+            )
             if isinstance(self, RuleBasedRelativeReasoning):
-                X = np.array(ds.X(exclude_id_col=False, na_replacement=None))
-                y = np.array(ds.y(na_replacement=np.nan))
+                X = ds.X(exclude_id_col=False, na_replacement=None).to_numpy()
+                y = ds.y(na_replacement=np.nan).to_numpy()
             else:
-                X = np.array(ds.X(na_replacement=np.nan))
-                y = np.array(ds.y(na_replacement=np.nan))
+                X = ds.X(na_replacement=np.nan).to_numpy()
+                y = ds.y(na_replacement=np.nan).to_numpy()
             single_gen_result = evaluate_sg(self.model, X, y, np.arange(len(X)), self.threshold)
             self.eval_results = self.compute_averages([single_gen_result])
         else:
             ds = self.load_dataset()
 
             if isinstance(self, RuleBasedRelativeReasoning):
-                X = np.array(ds.X(exclude_id_col=False, na_replacement=None))
-                y = np.array(ds.y(na_replacement=np.nan))
+                X = ds.X(exclude_id_col=False, na_replacement=None).to_numpy()
+                y = ds.y(na_replacement=np.nan).to_numpy()
             else:
-                X = np.array(ds.X(na_replacement=np.nan))
-                y = np.array(ds.y(na_replacement=np.nan))
+                X = ds.X(na_replacement=np.nan).to_numpy()
+                y = ds.y(na_replacement=np.nan).to_numpy()
 
-            n_splits = 20
+            n_splits = kwargs.get("n_splits", 20)
 
             shuff = ShuffleSplit(n_splits=n_splits, test_size=0.25, random_state=42)
             splits = list(shuff.split(X))
 
             from joblib import Parallel, delayed
 
-            models = Parallel(n_jobs=10)(
+            models = Parallel(n_jobs=min(10, len(splits)))(
                 delayed(train_func)(X, y, train_index, self._model_args())
                 for train_index, _ in splits
             )
-            evaluations = Parallel(n_jobs=10)(
+            evaluations = Parallel(n_jobs=min(10, len(splits)))(
                 delayed(evaluate_sg)(model, X, y, test_index, self.threshold)
                 for model, (_, test_index) in zip(models, splits)
             )
@@ -2539,14 +2566,15 @@ class RuleBasedRelativeReasoning(PackageBasedModel):
     ):
         rbrr = RuleBasedRelativeReasoning()
         rbrr.package = package
-
-        if name is None or name.strip() == "":
+        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"RuleBasedRelativeReasoning {RuleBasedRelativeReasoning.objects.filter(package=package).count() + 1}"
 
         rbrr.name = name
-
         if description is not None and description.strip() != "":
-            rbrr.description = description
+            rbrr.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if threshold is None or (threshold <= 0 or 1 <= threshold):
             raise ValueError("Threshold must be a float between 0 and 1.")
@@ -2583,11 +2611,11 @@ class RuleBasedRelativeReasoning(PackageBasedModel):
 
         return rbrr
 
-    def _fit_model(self, ds: Dataset):
+    def _fit_model(self, ds: RuleBasedDataset):
         X, y = ds.X(exclude_id_col=False, na_replacement=None), ds.y(na_replacement=None)
         model = RelativeReasoning(
             start_index=ds.triggered()[0],
-            end_index=ds.triggered()[1],
+            end_index=ds.triggered()[-1],
         )
         model.fit(X, y)
         return model
@@ -2597,7 +2625,7 @@ class RuleBasedRelativeReasoning(PackageBasedModel):
         return {
             "clz": "RuleBaseRelativeReasoning",
             "start_index": ds.triggered()[0],
-            "end_index": ds.triggered()[1],
+            "end_index": ds.triggered()[-1],
         }
 
     def _save_model(self, model):
@@ -2643,14 +2671,15 @@ class MLRelativeReasoning(PackageBasedModel):
     ):
         mlrr = MLRelativeReasoning()
         mlrr.package = package
-
-        if name is None or name.strip() == "":
+        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"MLRelativeReasoning {MLRelativeReasoning.objects.filter(package=package).count() + 1}"
 
         mlrr.name = name
-
         if description is not None and description.strip() != "":
-            mlrr.description = description
+            mlrr.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if threshold is None or (threshold <= 0 or 1 <= threshold):
             raise ValueError("Threshold must be a float between 0 and 1.")
@@ -2685,11 +2714,11 @@ class MLRelativeReasoning(PackageBasedModel):
 
         return mlrr
 
-    def _fit_model(self, ds: Dataset):
+    def _fit_model(self, ds: RuleBasedDataset):
         X, y = ds.X(na_replacement=np.nan), ds.y(na_replacement=np.nan)
 
         model = EnsembleClassifierChain(**s.DEFAULT_MODEL_PARAMS)
-        model.fit(X, y)
+        model.fit(X.to_numpy(), y.to_numpy())
         return model
 
     def _model_args(self):
@@ -2712,7 +2741,7 @@ class MLRelativeReasoning(PackageBasedModel):
         start = datetime.now()
         ds = self.load_dataset()
         classify_ds, classify_prods = ds.classification_dataset([smiles], self.applicable_rules)
-        pred = self.model.predict_proba(classify_ds.X())
+        pred = self.model.predict_proba(classify_ds.X().to_numpy())
 
         res = MLRelativeReasoning.combine_products_and_probs(
             self.applicable_rules, pred[0], classify_prods[0]
@@ -2757,7 +2786,9 @@ class ApplicabilityDomain(EnviPathModel):
 
     @cached_property
     def training_set_probs(self):
-        return joblib.load(os.path.join(s.MODEL_DIR, f"{self.model.uuid}_train_probs.pkl"))
+        ds = self.model.load_dataset()
+        col_ids = ds.block_indices("prob")
+        return ds[:, col_ids]
 
     def build(self):
         ds = self.model.load_dataset()
@@ -2765,9 +2796,9 @@ class ApplicabilityDomain(EnviPathModel):
         start = datetime.now()
 
         # Get Trainingset probs and dump them as they're required when using the app domain
-        probs = self.model.model.predict_proba(ds.X())
-        f = os.path.join(s.MODEL_DIR, f"{self.model.uuid}_train_probs.pkl")
-        joblib.dump(probs, f)
+        probs = self.model.model.predict_proba(ds.X().to_numpy())
+        ds.add_probs(probs)
+        ds.save(os.path.join(s.MODEL_DIR, f"{self.model.uuid}_ds.pkl"))
 
         ad = ApplicabilityDomainPCA(num_neighbours=self.num_neighbours)
         ad.build(ds)
@@ -2790,15 +2821,20 @@ class ApplicabilityDomain(EnviPathModel):
         joblib.dump(ad, f)
 
     def assess(self, structure: Union[str, "CompoundStructure"]):
+        return self.assess_batch([structure])[0]
+
+    def assess_batch(self, structures: List["CompoundStructure | str"]):
         ds = self.model.load_dataset()
 
-        if isinstance(structure, CompoundStructure):
-            smiles = structure.smiles
-        else:
-            smiles = structure
+        smiles = []
+        for struct in structures:
+            if isinstance(struct, CompoundStructure):
+                smiles.append(structures.smiles)
+            else:
+                smiles.append(structures)
 
         assessment_ds, assessment_prods = ds.classification_dataset(
-            [structure], self.model.applicable_rules
+            structures, self.model.applicable_rules
         )
 
         # qualified_neighbours_per_rule is a nested dictionary structured as:
@@ -2812,82 +2848,61 @@ class ApplicabilityDomain(EnviPathModel):
         # it identifies all training structures that have the same trigger reaction activated (i.e., value 1).
         # This is used to find "qualified neighbours" — training examples that share the same triggered feature
         # with a given assessment structure under a particular rule.
-        qualified_neighbours_per_rule: Dict[int, Dict[int, List[int]]] = defaultdict(
-            lambda: defaultdict(list)
-        )
+        qualified_neighbours_per_rule: Dict = {}
 
-        for rule_idx, feature_index in enumerate(range(*assessment_ds.triggered())):
-            feature = ds.columns[feature_index]
-            if feature.startswith("trig_"):
-                # TODO unroll loop
-                for i, cx in enumerate(assessment_ds.X(exclude_id_col=False)):
-                    if int(cx[feature_index]) == 1:
-                        for j, tx in enumerate(ds.X(exclude_id_col=False)):
-                            if int(tx[feature_index]) == 1:
-                                qualified_neighbours_per_rule[i][rule_idx].append(j)
+        import polars as pl
 
-        probs = self.training_set_probs
-        # preds = self.model.model.predict_proba(assessment_ds.X())
+        # Select only the triggered columns
+        for i, row in enumerate(assessment_ds[:, assessment_ds.triggered()].iter_rows(named=True)):
+            # Find the rules the structure triggers. For each rule, filter the training dataset to rows that also
+            # trigger that rule.
+            train_trig = {
+                trig_uuid.split("_")[-1]: ds.filter(pl.col(trig_uuid).eq(1))
+                for trig_uuid, value in row.items()
+                if value == 1
+            }
+            qualified_neighbours_per_rule[i] = train_trig
+        rule_to_i = {str(r.uuid): i for i, r in enumerate(self.model.applicable_rules)}
         preds = self.model.combine_products_and_probs(
             self.model.applicable_rules,
-            self.model.model.predict_proba(assessment_ds.X())[0],
+            self.model.model.predict_proba(assessment_ds.X().to_numpy())[0],
             assessment_prods[0],
         )
 
         assessments = list()
-
         # loop through our assessment dataset
-        for i, instance in enumerate(assessment_ds):
+        for i, instance in enumerate(assessment_ds[:, assessment_ds.struct_features()]):
             rule_reliabilities = dict()
             local_compatibilities = dict()
             neighbours_per_rule = dict()
             neighbor_probs_per_rule = dict()
 
             # loop through rule indices together with the collected neighbours indices from train dataset
-            for rule_idx, vals in qualified_neighbours_per_rule[i].items():
-                # collect the train dataset instances and store it along with the index (a.k.a. row number) of the
-                # train dataset
-                train_instances = []
-                for v in vals:
-                    train_instances.append((v, ds.at(v)))
-
-                # sf is a tuple with start/end index of the features
-                sf = ds.struct_features()
-
-                # compute tanimoto distance for all neighbours
-                # result ist a list of tuples with train index and computed distance
+            for rule_uuid, train_instances in qualified_neighbours_per_rule[i].items():
+                # compute tanimoto distance for all neighbours and add to dataset
                 dists = self._compute_distances(
-                    instance.X()[0][sf[0] : sf[1]],
-                    [ti[1].X()[0][sf[0] : sf[1]] for ti in train_instances],
+                    assessment_ds[i, assessment_ds.struct_features()].to_numpy()[0],
+                    train_instances[:, train_instances.struct_features()].to_numpy(),
                 )
-
-                dists_with_index = list()
-                for ti, dist in zip(train_instances, dists):
-                    dists_with_index.append((ti[0], dist[1]))
+                train_instances = train_instances.with_columns(dist=pl.Series(dists))
 
                 #  sort them in a descending way and take at most `self.num_neighbours`
-                dists_with_index = sorted(dists_with_index, key=lambda x: x[1], reverse=True)
-                dists_with_index = dists_with_index[: self.num_neighbours]
-
+                # TODO: Should this be descending? If we want the most similar then we want values close to zero (ascending)
+                train_instances = train_instances.sort("dist", descending=True)[
+                    : self.num_neighbours
+                ]
                 # compute average distance
-                rule_reliabilities[rule_idx] = (
-                    sum([d[1] for d in dists_with_index]) / len(dists_with_index)
-                    if len(dists_with_index) > 0
-                    else 0.0
+                rule_reliabilities[rule_uuid] = (
+                    train_instances.select(pl.mean("dist")).fill_nan(0.0).item()
                 )
-
                 # for local_compatibility we'll need the datasets for the indices having the highest similarity
-                neighbour_datasets = [(d[0], ds.at(d[0])) for d in dists_with_index]
-                local_compatibilities[rule_idx] = self._compute_compatibility(
-                    rule_idx, probs, neighbour_datasets
+                local_compatibilities[rule_uuid] = self._compute_compatibility(
+                    rule_uuid, train_instances
                 )
-                neighbours_per_rule[rule_idx] = [
-                    CompoundStructure.objects.get(uuid=ds[1].structure_id())
-                    for ds in neighbour_datasets
-                ]
-                neighbor_probs_per_rule[rule_idx] = [
-                    probs[d[0]][rule_idx] for d in dists_with_index
-                ]
+                neighbours_per_rule[rule_uuid] = list(
+                    CompoundStructure.objects.filter(uuid__in=train_instances["structure_id"])
+                )
+                neighbor_probs_per_rule[rule_uuid] = train_instances[f"prob_{rule_uuid}"].to_list()
 
             ad_res = {
                 "ad_params": {
@@ -2898,23 +2913,21 @@ class ApplicabilityDomain(EnviPathModel):
                     "local_compatibility_threshold": self.local_compatibilty_threshold,
                 },
                 "assessment": {
-                    "smiles": smiles,
-                    "inside_app_domain": self.pca.is_applicable(instance)[0],
+                    "smiles": smiles[i],
+                    "inside_app_domain": self.pca.is_applicable(assessment_ds[i])[0],
                 },
             }
 
             transformations = list()
-            for rule_idx in rule_reliabilities.keys():
-                rule = Rule.objects.get(
-                    uuid=instance.columns[instance.observed()[0] + rule_idx].replace("obs_", "")
-                )
+            for rule_uuid in rule_reliabilities.keys():
+                rule = Rule.objects.get(uuid=rule_uuid)
 
                 rule_data = rule.simple_json()
                 rule_data["image"] = f"{rule.url}?image=svg"
 
                 neighbors = []
                 for n, n_prob in zip(
-                    neighbours_per_rule[rule_idx], neighbor_probs_per_rule[rule_idx]
+                    neighbours_per_rule[rule_uuid], neighbor_probs_per_rule[rule_uuid]
                 ):
                     neighbor = n.simple_json()
                     neighbor["image"] = f"{n.url}?image=svg"
@@ -2931,14 +2944,14 @@ class ApplicabilityDomain(EnviPathModel):
 
                 transformation = {
                     "rule": rule_data,
-                    "reliability": rule_reliabilities[rule_idx],
+                    "reliability": rule_reliabilities[rule_uuid],
                     # We're setting it here to False, as we don't know whether "assess" is called during pathway
                     # prediction or from Model Page. For persisted Nodes this field will be overwritten at runtime
                     "is_predicted": False,
-                    "local_compatibility": local_compatibilities[rule_idx],
-                    "probability": preds[rule_idx].probability,
+                    "local_compatibility": local_compatibilities[rule_uuid],
+                    "probability": preds[rule_to_i[rule_uuid]].probability,
                     "transformation_products": [
-                        x.product_set for x in preds[rule_idx].product_sets
+                        x.product_set for x in preds[rule_to_i[rule_uuid]].product_sets
                     ],
                     "times_triggered": ds.times_triggered(str(rule.uuid)),
                     "neighbors": neighbors,
@@ -2956,32 +2969,24 @@ class ApplicabilityDomain(EnviPathModel):
     def _compute_distances(classify_instance: List[int], train_instances: List[List[int]]):
         from utilities.ml import tanimoto_distance
 
-        distances = [
-            (i, tanimoto_distance(classify_instance, train))
-            for i, train in enumerate(train_instances)
-        ]
+        distances = [tanimoto_distance(classify_instance, train) for train in train_instances]
         return distances
 
-    @staticmethod
-    def _compute_compatibility(rule_idx: int, preds, neighbours: List[Tuple[int, "Dataset"]]):
-        tp, tn, fp, fn = 0.0, 0.0, 0.0, 0.0
+    def _compute_compatibility(self, rule_idx: int, neighbours: "RuleBasedDataset"):
         accuracy = 0.0
+        import polars as pl
 
-        for n in neighbours:
-            obs = n[1].y()[0][rule_idx]
-            pred = preds[n[0]][rule_idx]
-            if obs and pred:
-                tp += 1
-            elif not obs and pred:
-                fp += 1
-            elif obs and not pred:
-                fn += 1
-            else:
-                tn += 1
-            # Jaccard Index
-            if tp + tn > 0.0:
-                accuracy = (tp + tn) / (tp + tn + fp + fn)
-
+        obs_pred = neighbours.select(
+            obs=pl.col(f"obs_{rule_idx}").cast(pl.Boolean),
+            pred=pl.col(f"prob_{rule_idx}") >= self.model.threshold,
+        )
+        # Compute tp, tn, fp, fn using polars expressions
+        tp = obs_pred.filter((pl.col("obs")) & (pl.col("pred"))).height
+        tn = obs_pred.filter((~pl.col("obs")) & (~pl.col("pred"))).height
+        fp = obs_pred.filter((~pl.col("obs")) & (pl.col("pred"))).height
+        fn = obs_pred.filter((pl.col("obs")) & (~pl.col("pred"))).height
+        if tp + tn > 0.0:
+            accuracy = (tp + tn) / (tp + tn + fp + fn)
         return accuracy
 
 
@@ -3001,14 +3006,15 @@ class EnviFormer(PackageBasedModel):
     ):
         mod = EnviFormer()
         mod.package = package
-
-        if name is None or name.strip() == "":
+        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"EnviFormer {EnviFormer.objects.filter(package=package).count() + 1}"
 
         mod.name = name
-
         if description is not None and description.strip() != "":
-            mod.description = description
+            mod.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if threshold is None or (threshold <= 0 or 1 <= threshold):
             raise ValueError("Threshold must be a float between 0 and 1.")
@@ -3082,44 +3088,24 @@ class EnviFormer(PackageBasedModel):
         self.save()
 
         start = datetime.now()
-        # Standardise reactions for the training data, EnviFormer ignores stereochemistry currently
-        co2 = {"C(=O)=O", "O=C=O"}
-        ds = []
-        for reaction in self._get_reactions():
-            educts = ".".join(
-                [
-                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                    for smile in reaction.educts.all()
-                ]
-            )
-            products = ".".join(
-                [
-                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                    for smile in reaction.products.all()
-                ]
-            )
-            if products not in co2:
-                ds.append(f"{educts}>>{products}")
+        ds = EnviFormerDataset.generate_dataset(self._get_reactions())
 
         end = datetime.now()
         logger.debug(f"build_dataset took {(end - start).total_seconds()} seconds")
         f = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.json")
-        with open(f, "w") as d_file:
-            json.dump(ds, d_file)
+        ds.save(f)
         return ds
 
-    def load_dataset(self) -> "Dataset":
+    def load_dataset(self):
         ds_path = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.json")
-        with open(ds_path) as d_file:
-            ds = json.load(d_file)
-        return ds
+        return EnviFormerDataset.load(ds_path)
 
     def _fit_model(self, ds):
         # Call to enviFormer's fine_tune function and return the model
         from enviformer.finetune import fine_tune
 
         start = datetime.now()
-        model = fine_tune(ds, s.MODEL_DIR, str(self.uuid), device=s.ENVIFORMER_DEVICE)
+        model = fine_tune(ds.X(), ds.y(), s.MODEL_DIR, str(self.uuid), device=s.ENVIFORMER_DEVICE)
         end = datetime.now()
         logger.debug(f"EnviFormer finetuning took {(end - start).total_seconds():.2f} seconds")
         return model
@@ -3135,7 +3121,7 @@ class EnviFormer(PackageBasedModel):
         args = {"clz": "EnviFormer"}
         return args
 
-    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None):
+    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
         if self.model_status != self.BUILT_NOT_EVALUATED:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
@@ -3150,21 +3136,20 @@ class EnviFormer(PackageBasedModel):
         self.model_status = self.EVALUATING
         self.save()
 
-        def evaluate_sg(test_reactions, predictions, model_thresh):
+        def evaluate_sg(test_ds, predictions, model_thresh):
             # Group the true products of reactions with the same reactant together
+            assert len(test_ds) == len(predictions)
             true_dict = {}
-            for r in test_reactions:
-                reactant, true_product_set = r.split(">>")
+            for r in test_ds:
+                reactant, true_product_set = r
                 true_product_set = {p for p in true_product_set.split(".")}
                 true_dict[reactant] = true_dict.setdefault(reactant, []) + [true_product_set]
-            assert len(test_reactions) == len(predictions)
-            assert sum(len(v) for v in true_dict.values()) == len(test_reactions)
 
             # Group the predicted products of reactions with the same reactant together
             pred_dict = {}
             for k, pred in enumerate(predictions):
                 pred_smiles, pred_proba = zip(*pred.items())
-                reactant, true_product = test_reactions[k].split(">>")
+                reactant, _ = test_ds[k, "educts"], test_ds[k, "products"]
                 pred_dict.setdefault(reactant, {"predict": [], "scores": []})
                 for smiles, proba in zip(pred_smiles, pred_proba):
                     smiles = set(smiles.split("."))
@@ -3199,7 +3184,7 @@ class EnviFormer(PackageBasedModel):
                                 break
 
             # Recall is TP (correct) / TP + FN (len(test_reactions))
-            rec = {f"{k:.2f}": v / len(test_reactions) for k, v in correct.items()}
+            rec = {f"{k:.2f}": v / len(test_ds) for k, v in correct.items()}
             # Precision is TP (correct) / TP + FP (predicted)
             prec = {
                 f"{k:.2f}": v / predicted[k] if predicted[k] > 0 else 0 for k, v in correct.items()
@@ -3278,47 +3263,35 @@ class EnviFormer(PackageBasedModel):
 
         # If there are eval packages perform single generation evaluation on them instead of random splits
         if self.eval_packages.count() > 0:
-            ds = []
-            for reaction in Reaction.objects.filter(
-                package__in=self.eval_packages.all()
-            ).distinct():
-                educts = ".".join(
-                    [
-                        FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                        for smile in reaction.educts.all()
-                    ]
-                )
-                products = ".".join(
-                    [
-                        FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                        for smile in reaction.products.all()
-                    ]
-                )
-                ds.append(f"{educts}>>{products}")
-            test_result = self.model.predict_batch([smirk.split(">>")[0] for smirk in ds])
+            ds = EnviFormerDataset.generate_dataset(
+                Reaction.objects.filter(package__in=self.eval_packages.all()).distinct()
+            )
+            test_result = self.model.predict_batch(ds.X())
             single_gen_result = evaluate_sg(ds, test_result, self.threshold)
             self.eval_results = self.compute_averages([single_gen_result])
         else:
             from enviformer.finetune import fine_tune
 
             ds = self.load_dataset()
-            n_splits = 20
+            n_splits = kwargs.get("n_splits", 20)
             shuff = ShuffleSplit(n_splits=n_splits, test_size=0.1, random_state=42)
 
             # Single gen eval is done in one loop of train then evaluate rather than storing all n_splits trained models
             # this helps reduce the memory footprint.
             single_gen_results = []
             for split_id, (train_index, test_index) in enumerate(shuff.split(ds)):
-                train = [ds[i] for i in train_index]
-                test = [ds[i] for i in test_index]
+                train = ds[train_index]
+                test = ds[test_index]
                 start = datetime.now()
-                model = fine_tune(train, s.MODEL_DIR, str(split_id), device=s.ENVIFORMER_DEVICE)
+                model = fine_tune(
+                    train.X(), train.y(), s.MODEL_DIR, str(split_id), device=s.ENVIFORMER_DEVICE
+                )
                 end = datetime.now()
                 logger.debug(
                     f"EnviFormer finetuning took {(end - start).total_seconds():.2f} seconds"
                 )
                 model.to(s.ENVIFORMER_DEVICE)
-                test_result = model.predict_batch([smirk.split(">>")[0] for smirk in test])
+                test_result = model.predict_batch(test.X())
                 single_gen_results.append(evaluate_sg(test, test_result, self.threshold))
 
             self.eval_results = self.compute_averages(single_gen_results)
@@ -3397,23 +3370,12 @@ class EnviFormer(PackageBasedModel):
                             ):
                                 overlap += 1
                                 continue
-                            educts = ".".join(
-                                [
-                                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                                    for smile in reaction.educts.all()
-                                ]
-                            )
-                            products = ".".join(
-                                [
-                                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                                    for smile in reaction.products.all()
-                                ]
-                            )
-                            train_reactions.append(f"{educts}>>{products}")
+                            train_reactions.append(reaction)
+                    train_ds = EnviFormerDataset.generate_dataset(train_reactions)
                     logging.debug(
                         f"{overlap} compounds had to be removed from multigen split due to overlap within pathways"
                     )
-                    model = fine_tune(train_reactions, s.MODEL_DIR, f"mg_{split_id}")
+                    model = fine_tune(train_ds.X(), train_ds.y(), s.MODEL_DIR, f"mg_{split_id}")
                     multi_gen_results.append(evaluate_mg(model, test_pathways, self.threshold))
 
                 self.eval_results.update(
@@ -3462,41 +3424,44 @@ class Scenario(EnviPathModel):
         scenario_type: str,
         additional_information: List["EnviPyModel"],
     ):
-        s = Scenario()
-        s.package = package
-
-        if name is None or name.strip() == "":
+        new_s = Scenario()
+        new_s.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"Scenario {Scenario.objects.filter(package=package).count() + 1}"
-
-        s.name = name
+        new_s.name = name
 
         if description is not None and description.strip() != "":
-            s.description = description
+            new_s.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if scenario_date is not None and scenario_date.strip() != "":
-            s.scenario_date = scenario_date
+            new_s.scenario_date = nh3.clean(scenario_date).strip()
 
         if scenario_type is not None and scenario_type.strip() != "":
-            s.scenario_type = scenario_type
+            new_s.scenario_type = scenario_type
 
         add_inf = defaultdict(list)
 
         for info in additional_information:
             cls_name = info.__class__.__name__
-            ai_data = json.loads(info.model_dump_json())
+            # Clean for potential XSS hidden in the additional information fields.
+            ai_data = json.loads(nh3.clean(info.model_dump_json()).strip())
             ai_data["uuid"] = f"{uuid4()}"
             add_inf[cls_name].append(ai_data)
 
-        s.additional_information = add_inf
+        new_s.additional_information = add_inf
 
-        s.save()
+        new_s.save()
 
-        return s
+        return new_s
 
     @transaction.atomic
     def add_additional_information(self, data: "EnviPyModel"):
         cls_name = data.__class__.__name__
-        ai_data = json.loads(data.model_dump_json())
+        # Clean for potential XSS hidden in the additional information fields.
+        ai_data = json.loads(nh3.clean(data.model_dump_json()).strip())
         ai_data["uuid"] = f"{uuid4()}"
 
         if cls_name not in self.additional_information:
@@ -3531,7 +3496,8 @@ class Scenario(EnviPathModel):
         new_ais = defaultdict(list)
         for k, vals in data.items():
             for v in vals:
-                ai_data = json.loads(v.model_dump_json())
+                # Clean for potential XSS hidden in the additional information fields.
+                ai_data = json.loads(nh3.clean(v.model_dump_json()).strip())
                 if hasattr(v, "uuid"):
                     ai_data["uuid"] = str(v.uuid)
                 else:

epdb/tasks.py

@@ -172,7 +172,6 @@ def predict(
 
     except Exception as e:
         pw.kv.update({"status": "failed"})
-        pw.kv.update(**{"error": str(e)})
         pw.save()
 
         if JobLog.objects.filter(task_id=self.request.id).exists():

epdb/views.py

@@ -10,6 +10,7 @@ from django.urls import reverse
 from django.views.decorators.csrf import csrf_exempt
 from envipy_additional_information import NAME_MAPPING
 from oauth2_provider.decorators import protected_resource
+import nh3
 
 from utilities.chem import FormatConverter, IndigoUtils
 from utilities.decorators import package_permission_required
@@ -85,7 +86,10 @@ def login(request):
         from django.contrib.auth import authenticate
         from django.contrib.auth import login
 
-        username = request.POST.get("username")
+        username = request.POST.get("username").strip()
+        if username != request.POST.get("username"):
+            context["message"] = "Login failed!"
+            return render(request, "static/login.html", context)
         password = request.POST.get("password")
 
         # Get email for username and check if the account is active
@@ -237,6 +241,7 @@ def get_base_context(request, for_user=None) -> Dict[str, Any]:
             "enabled_features": s.FLAGS,
             "debug": s.DEBUG,
             "external_databases": ExternalDatabase.get_databases(),
+            "site_id": s.MATOMO_SITE_ID,
         },
     }
 
@@ -669,7 +674,8 @@ def search(request):
 
     if request.method == "GET":
         package_urls = request.GET.getlist("packages")
-        searchterm = request.GET.get("search")
+        searchterm = request.GET.get("search").strip()
+
         mode = request.GET.get("mode")
 
         # add HTTP_ACCEPT check to differentiate between index and ajax call
@@ -770,7 +776,6 @@ def package_models(request, package_uuid):
 
     elif request.method == "POST":
         log_post_params(request)
-
         name = request.POST.get("model-name")
         description = request.POST.get("model-description")
 
@@ -891,7 +896,7 @@ def package_model(request, package_uuid, model_uuid):
                 return JsonResponse(res, safe=False)
 
             else:
-                app_domain_assessment = current_model.app_domain.assess(stand_smiles)[0]
+                app_domain_assessment = current_model.app_domain.assess(stand_smiles)
                 return JsonResponse(app_domain_assessment, safe=False)
 
         context = get_base_context(request)
@@ -935,8 +940,14 @@ def package_model(request, package_uuid, model_uuid):
             else:
                 return HttpResponseBadRequest()
         else:
-            name = request.POST.get("model-name", "").strip()
-            description = request.POST.get("model-description", "").strip()
+            # TODO: Move cleaning to property updater
+            name = request.POST.get("model-name")
+            if name is not None:
+                name = nh3.clean(name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+            description = request.POST.get("model-description")
+            if description is not None:
+                description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip()
 
             if any([name, description]):
                 if name:
@@ -1038,8 +1049,16 @@ def package(request, package_uuid):
             else:
                 return HttpResponseBadRequest()
 
+        # TODO: Move cleaning to property updater
         new_package_name = request.POST.get("package-name")
+        if new_package_name is not None:
+            new_package_name = nh3.clean(new_package_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
         new_package_description = request.POST.get("package-description")
+        if new_package_description is not None:
+            new_package_description = nh3.clean(
+                new_package_description, tags=s.ALLOWED_HTML_TAGS
+            ).strip()
 
         grantee_url = request.POST.get("grantee")
         read = request.POST.get("read") == "on"
@@ -1148,7 +1167,7 @@ def package_compounds(request, package_uuid):
 
     elif request.method == "POST":
         compound_name = request.POST.get("compound-name")
-        compound_smiles = request.POST.get("compound-smiles")
+        compound_smiles = request.POST.get("compound-smiles").strip()
         compound_description = request.POST.get("compound-description")
 
         c = Compound.create(current_package, compound_smiles, compound_name, compound_description)
@@ -1201,8 +1220,16 @@ def package_compound(request, package_uuid, compound_uuid):
 
             return JsonResponse({"success": current_compound.url})
 
-        new_compound_name = request.POST.get("compound-name", "").strip()
-        new_compound_description = request.POST.get("compound-description", "").strip()
+        # TODO: Move cleaning to property updater
+        new_compound_name = request.POST.get("compound-name")
+        if new_compound_name is not None:
+            new_compound_name = nh3.clean(new_compound_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        new_compound_description = request.POST.get("compound-description")
+        if new_compound_description is not None:
+            new_compound_description = nh3.clean(
+                new_compound_description, tags=s.ALLOWED_HTML_TAGS
+            ).strip()
 
         if new_compound_name:
             current_compound.name = new_compound_name
@@ -1267,7 +1294,7 @@ def package_compound_structures(request, package_uuid, compound_uuid):
 
     elif request.method == "POST":
         structure_name = request.POST.get("structure-name")
-        structure_smiles = request.POST.get("structure-smiles")
+        structure_smiles = request.POST.get("structure-smiles").strip()
         structure_description = request.POST.get("structure-description")
 
         try:
@@ -1338,8 +1365,16 @@ def package_compound_structure(request, package_uuid, compound_uuid, structure_u
             else:
                 return HttpResponseBadRequest()
 
-        new_structure_name = request.POST.get("compound-structure-name", "").strip()
-        new_structure_description = request.POST.get("compound-structure-description", "").strip()
+        # TODO: Move cleaning to property updater
+        new_structure_name = request.POST.get("compound-structure-name")
+        if new_structure_name is not None:
+            new_structure_name = nh3.clean(new_structure_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        new_structure_description = request.POST.get("compound-structure-description")
+        if new_structure_description is not None:
+            new_structure_description = nh3.clean(
+                new_structure_description, tags=s.ALLOWED_HTML_TAGS
+            ).strip()
 
         if new_structure_name:
             current_structure.name = new_structure_name
@@ -1441,11 +1476,11 @@ def package_rules(request, package_uuid):
 
         # Obtain parameters as required by rule type
         if rule_type == "SimpleAmbitRule":
-            params["smirks"] = request.POST.get("rule-smirks")
+            params["smirks"] = request.POST.get("rule-smirks").strip()
             params["reactant_filter_smarts"] = request.POST.get("rule-reactant-smarts")
             params["product_filter_smarts"] = request.POST.get("rule-product-smarts")
         elif rule_type == "SimpleRDKitRule":
-            params["reaction_smarts"] = request.POST.get("rule-reaction-smarts")
+            params["reaction_smarts"] = request.POST.get("rule-reaction-smarts").strip()
         elif rule_type == "ParallelRule":
             pass
         elif rule_type == "SequentialRule":
@@ -1546,8 +1581,14 @@ def package_rule(request, package_uuid, rule_uuid):
 
             return JsonResponse({"success": current_rule.url})
 
-        rule_name = request.POST.get("rule-name", "").strip()
-        rule_description = request.POST.get("rule-description", "").strip()
+        # TODO: Move cleaning to property updater
+        rule_name = request.POST.get("rule-name")
+        if rule_name is not None:
+            rule_name = nh3.clean(rule_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        rule_description = request.POST.get("rule-description")
+        if rule_description is not None:
+            rule_description = nh3.clean(rule_description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if rule_name:
             current_rule.name = rule_name
@@ -1636,8 +1677,8 @@ def package_reactions(request, package_uuid):
     elif request.method == "POST":
         reaction_name = request.POST.get("reaction-name")
         reaction_description = request.POST.get("reaction-description")
-        reactions_smirks = request.POST.get("reaction-smirks")
 
+        reactions_smirks = request.POST.get("reaction-smirks").strip()
         educts = reactions_smirks.split(">>")[0].split(".")
         products = reactions_smirks.split(">>")[1].split(".")
 
@@ -1698,8 +1739,16 @@ def package_reaction(request, package_uuid, reaction_uuid):
 
             return JsonResponse({"success": current_reaction.url})
 
-        new_reaction_name = request.POST.get("reaction-name", "").strip()
-        new_reaction_description = request.POST.get("reaction-description", "").strip()
+        # TODO: Move cleaning to property updater
+        new_reaction_name = request.POST.get("reaction-name")
+        if new_reaction_name is not None:
+            new_reaction_name = nh3.clean(new_reaction_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
+        new_reaction_description = request.POST.get("reaction-description")
+        if new_reaction_description is not None:
+            new_reaction_description = nh3.clean(
+                new_reaction_description, tags=s.ALLOWED_HTML_TAGS
+            ).strip()
 
         if new_reaction_name:
             current_reaction.name = new_reaction_name
@@ -1776,8 +1825,9 @@ def package_pathways(request, package_uuid):
 
         name = request.POST.get("name")
         description = request.POST.get("description")
-        pw_mode = request.POST.get("predict", "predict").strip()
+
         smiles = request.POST.get("smiles", "").strip()
+        pw_mode = request.POST.get("predict", "predict").strip()
 
         if "smiles" in request.POST and smiles == "":
             return error(
@@ -1786,8 +1836,6 @@ def package_pathways(request, package_uuid):
                 "Pathway prediction failed due to missing or empty SMILES",
             )
 
-        smiles = smiles.strip()
-
         try:
             stand_smiles = FormatConverter.standardize(smiles)
         except ValueError:
@@ -1946,8 +1994,14 @@ def package_pathway(request, package_uuid, pathway_uuid):
 
             return JsonResponse({"success": current_pathway.url})
 
+        # TODO: Move cleaning to property updater
         pathway_name = request.POST.get("pathway-name")
+        if pathway_name is not None:
+            pathway_name = nh3.clean(pathway_name, tags=s.ALLOWED_HTML_TAGS).strip()
+
         pathway_description = request.POST.get("pathway-description")
+        if pathway_description is not None:
+            pathway_description = nh3.clean(pathway_description, tags=s.ALLOWED_HTML_TAGS).strip()
 
         if any([pathway_name, pathway_description]):
             if pathway_name is not None and pathway_name.strip() != "":
@@ -2035,8 +2089,8 @@ def package_pathway_nodes(request, package_uuid, pathway_uuid):
     elif request.method == "POST":
         node_name = request.POST.get("node-name")
         node_description = request.POST.get("node-description")
-        node_smiles = request.POST.get("node-smiles")
 
+        node_smiles = request.POST.get("node-smiles").strip()
         current_pathway.add_node(node_smiles, name=node_name, description=node_description)
 
         return redirect(current_pathway.url)
@@ -2198,9 +2252,9 @@ def package_pathway_edges(request, package_uuid, pathway_uuid):
 
     elif request.method == "POST":
         log_post_params(request)
-
         edge_name = request.POST.get("edge-name")
         edge_description = request.POST.get("edge-description")
+
         edge_substrates = request.POST.getlist("edge-substrates")
         edge_products = request.POST.getlist("edge-products")
 
@@ -2287,7 +2341,7 @@ def package_scenarios(request, package_uuid):
             "all", False
         ):
             scens = Scenario.objects.filter(package=current_package).order_by("name")
-            res = [{"name": s.name, "url": s.url, "uuid": s.uuid} for s in scens]
+            res = [{"name": s_.name, "url": s_.url, "uuid": s_.uuid} for s_ in scens]
             return JsonResponse(res, safe=False)
 
         context = get_base_context(request)
@@ -2335,21 +2389,21 @@ def package_scenarios(request, package_uuid):
                 "name": "soil",
                 "widgets": [
                     HTMLGenerator.generate_html(ai, prefix=f"soil_{0}")
-                    for ai in [x for s in SOIL_ADDITIONAL_INFORMATION.values() for x in s]
+                    for ai in [x for sv in SOIL_ADDITIONAL_INFORMATION.values() for x in sv]
                 ],
             },
             "Sludge Data": {
                 "name": "sludge",
                 "widgets": [
                     HTMLGenerator.generate_html(ai, prefix=f"sludge_{0}")
-                    for ai in [x for s in SLUDGE_ADDITIONAL_INFORMATION.values() for x in s]
+                    for ai in [x for sv in SLUDGE_ADDITIONAL_INFORMATION.values() for x in sv]
                 ],
             },
             "Water-Sediment System Data": {
                 "name": "sediment",
                 "widgets": [
                     HTMLGenerator.generate_html(ai, prefix=f"sediment_{0}")
-                    for ai in [x for s in SEDIMENT_ADDITIONAL_INFORMATION.values() for x in s]
+                    for ai in [x for sv in SEDIMENT_ADDITIONAL_INFORMATION.values() for x in sv]
                 ],
             },
         }
@@ -2364,6 +2418,7 @@ def package_scenarios(request, package_uuid):
 
         scenario_name = request.POST.get("scenario-name")
         scenario_description = request.POST.get("scenario-description")
+
         scenario_date_year = request.POST.get("scenario-date-year")
         scenario_date_month = request.POST.get("scenario-date-month")
         scenario_date_day = request.POST.get("scenario-date-day")
@@ -2377,9 +2432,9 @@ def package_scenarios(request, package_uuid):
         scenario_type = request.POST.get("scenario-type")
 
         additional_information = HTMLGenerator.build_models(request.POST.dict())
-        additional_information = [x for s in additional_information.values() for x in s]
+        additional_information = [x for sv in additional_information.values() for x in sv]
 
-        s = Scenario.create(
+        new_scen = Scenario.create(
             current_package,
             name=scenario_name,
             description=scenario_description,
@@ -2388,7 +2443,7 @@ def package_scenarios(request, package_uuid):
             additional_information=additional_information,
         )
 
-        return redirect(s.url)
+        return redirect(new_scen.url)
     else:
         return HttpResponseNotAllowed(
             [
@@ -2688,6 +2743,7 @@ def settings(request):
 
         name = request.POST.get("prediction-setting-name")
         description = request.POST.get("prediction-setting-description")
+
         new_default = request.POST.get("prediction-setting-new-default", "off") == "on"
 
         max_nodes = min(

pnpm-lock.yaml

@@ -0,0 +1,4 @@
+lockfileVersion: 6.0
+specifiers: {}
+dependencies: {}
+packages: {}

pyproject.toml

@@ -27,10 +27,12 @@ dependencies = [
     "scikit-learn>=1.6.1",
     "sentry-sdk[django]>=2.32.0",
     "setuptools>=80.8.0",
+    "nh3==0.3.2",
+    "polars==1.35.1",
 ]
 
 [tool.uv.sources]
-enviformer = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git", rev = "v0.1.2" }
+enviformer = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git", rev = "v0.1.4" }
 envipy-plugins = { git = "ssh://git@git.envipath.com/enviPath/enviPy-plugins.git", rev = "v0.1.0" }
 envipy-additional-information = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git", rev = "v0.1.7"}
 envipy-ambit = { git = "ssh://git@git.envipath.com/enviPath/enviPy-ambit.git" }

templates/collections/joblog.html

@@ -1,6 +1,5 @@
 {% extends "framework.html" %}
 {% load static %}
-{% load envipytags %}
 {% block content %}
 
     <div class="panel-group" id="reviewListAccordion">

templates/collections/objects_list.html

@@ -192,7 +192,7 @@
             <div class="panel-body list-group-item" id="ReviewedContent">
                 {% if object_type == 'package' %}
                 {% for obj in reviewed_objects %}
-                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name }}
+                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name|safe }}
                     <span class="glyphicon glyphicon-star" aria-hidden="true"
                           style="float:right" data-toggle="tooltip"
                           data-placement="top" title="" data-original-title="Reviewed">
@@ -201,7 +201,7 @@
                 {% endfor %}
                 {% else %}
                 {% for obj in reviewed_objects|slice:":50" %}
-                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name }}{# <i>({{ obj.package.name }})</i> #}
+                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name|safe }}{# <i>({{ obj.package.name }})</i> #}
                     <span class="glyphicon glyphicon-star" aria-hidden="true"
                           style="float:right" data-toggle="tooltip"
                           data-placement="top" title="" data-original-title="Reviewed">
@@ -221,11 +221,11 @@
             <div class="panel-body list-group-item" id="UnreviewedContent">
                 {% if object_type == 'package' %}
                 {% for obj in unreviewed_objects %}
-                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name }}</a>
+                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name|safe }}</a>
                 {% endfor %}
                 {% else %}
                 {% for obj in unreviewed_objects|slice:":50" %}
-                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name }}</a>
+                <a class="list-group-item" href="{{ obj.url }}">{{ obj.name|safe }}</a>
                 {% endfor %}
                 {% endif %}
             </div>
@@ -236,9 +236,9 @@
         <ul class='list-group'>
             {% for obj in objects %}
             {% if object_type == 'user' %}
-            <a class="list-group-item" href="{{ obj.url }}">{{ obj.username }}</a>
+            <a class="list-group-item" href="{{ obj.url }}">{{ obj.username|safe }}</a>
             {% else %}
-            <a class="list-group-item" href="{{ obj.url }}">{{ obj.name }}</a>
+            <a class="list-group-item" href="{{ obj.url }}">{{ obj.name|safe }}</a>
             {% endif %}
             {% endfor %}
         </ul>

templates/framework.html

@@ -56,7 +56,7 @@
             (function () {
                 var u = "//matomo.envipath.com/";
                 _paq.push(['setTrackerUrl', u + 'matomo.php']);
-                _paq.push(['setSiteId', '10']);
+                _paq.push(['setSiteId', '{{ meta.site_id }}']);
                 var d = document, g = d.createElement('script'), s = d.getElementsByTagName('script')[0];
                 g.async = true;
                 g.src = u + 'matomo.js';

templates/migration.html

@@ -26,12 +26,12 @@
             {% endif %}
             <h4 class="panel-title">
                 <a id="{{ obj.id }}-link" data-toggle="collapse" data-parent="#migration-detail"
-                   href="#{{ obj.id }}">{{ obj.name }}</a>
+                   href="#{{ obj.id }}">{{ obj.name|safe }}</a>
             </h4>
         </div>
         <div id="{{ obj.id }}" class="panel-collapse collapse {% if not obj.status %}in{% endif %}">
             <div class="panel-body list-group-item">
-                <a class="list-group-item" href="{{ obj.detail_url }}">{{ obj.name }} Migration Detail Page</a>
+                <a class="list-group-item" href="{{ obj.detail_url }}">{{ obj.name|safe }} Migration Detail Page</a>
             </div>
         </div>
         {% endfor %}

templates/migration_detail.html

@@ -27,7 +27,7 @@
                     {% endif %}
                     <h4 class="panel-title">
                         <a id="{{ obj.id }}-link" data-toggle="collapse" data-parent="#migration-detail"
-                           href="#{{ obj.id }}">{{ obj.name }}</a>
+                           href="#{{ obj.id }}">{{ obj.name|safe }}</a>
                     </h4>
                 </div>
                 <div id="{{ obj.id }}" class="panel-collapse collapse {% if not obj.status %}in{% endif %}">

templates/modals/collections/new_model_modal.html

@@ -1,3 +1,4 @@
+
 <div class="modal fade" tabindex="-1" id="new_model_modal" role="dialog" aria-labelledby="new_model_modal"
      aria-hidden="true">
     <div class="modal-dialog modal-lg">
@@ -47,14 +48,14 @@
                             <option disabled>Reviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                                 {% if obj.reviewed %}
-                                    <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                    <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                                 {% endif %}
                             {% endfor %}
 
                             <option disabled>Unreviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                                 {% if not obj.reviewed %}
-                                    <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                    <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                                 {% endif %}
                             {% endfor %}
                         </select>
@@ -68,14 +69,14 @@
                             <option disabled>Reviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                                 {% if obj.reviewed %}
-                                    <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                    <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                                 {% endif %}
                             {% endfor %}
 
                             <option disabled>Unreviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                                 {% if not obj.reviewed %}
-                                    <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                    <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                                 {% endif %}
                             {% endfor %}
                         </select>

templates/modals/collections/new_pathway_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <div class="modal fade" tabindex="-1" id="new_pathway_modal" role="dialog" aria-labelledby="new_pathway_modal"
      aria-hidden="true" style="overflow-y: auto;">
@@ -111,7 +112,7 @@
 
                     <select id="settingSelect" name="settingSelect" class="form-control">
                         {% for setting in available_settings %}
-                        <option value="{{ setting.id }}">{{ setting.name }}</option>
+                        <option value="{{ setting.id }}">{{ setting.name|safe }}</option>
                         {% endfor %}
                     </select>
                     <p></p>

templates/modals/collections/new_prediction_setting_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 
 <div id="new_prediction_setting_modal" class="modal" tabindex="-1">
@@ -40,14 +41,14 @@
                             <option disabled>Reviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                             {% if obj.reviewed %}
-                            <option value="{{ obj.url }}">{{ obj.name }}</option>
+                            <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                             {% endif %}
                             {% endfor %}
 
                             <option disabled>Unreviewed Packages</option>
                             {% for obj in meta.readable_packages %}
                             {% if not obj.reviewed %}
-                            <option value="{{ obj.url }}">{{ obj.name }}</option>
+                            <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                             {% endif %}
                             {% endfor %}
                         </select>
@@ -57,7 +58,7 @@
                         <select id="model-based-prediction-setting-model" name="model-based-prediction-setting-model" class="form-control" data-width='100%'>
                         <option disabled selected>Select the model</option>
                         {% for m in models %}
-                        <option value="{{ m.url }}">{{ m.name }}</option>
+                        <option value="{{ m.url }}">{{ m.name|safe }}</option>
                         {% endfor %}
                         </select>
                         <label for="model-based-prediction-setting-threshold">Threshold</label>

templates/modals/objects/add_pathway_edge_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <div class="modal fade bs-modal-lg" id="add_pathway_edge_modal" tabindex="-1" aria-labelledby="add_pathway_edge_modal"
      aria-modal="true"
@@ -36,7 +37,7 @@
                             <select id="add_pathway_edge_substrates" name="edge-substrates"
                                     data-actions-box='true' class="form-control" multiple data-width='100%'>
                                 {% for n in pathway.nodes %}
-                                    <option data-smiles="{{ n.default_node_label.smiles }}" value="{{ n.url }}">{{ n.default_node_label.name }}</option>
+                                    <option data-smiles="{{ n.default_node_label.smiles }}" value="{{ n.url }}">{{ n.default_node_label.name|safe }}</option>
                                 {% endfor %}
                             </select>
                         </div>
@@ -47,7 +48,7 @@
                             <select id="add_pathway_edge_products" name="edge-products"
                                     data-actions-box='true' class="form-control" multiple data-width='100%'>
                                 {% for n in pathway.nodes %}
-                                    <option data-smiles="{{ n.default_node_label.smiles }}" value="{{ n.url }}">{{ n.default_node_label.name }}</option>
+                                    <option data-smiles="{{ n.default_node_label.smiles }}" value="{{ n.url }}">{{ n.default_node_label.name|safe }}</option>
                                 {% endfor %}
                             </select>
                         </div>

templates/modals/objects/delete_pathway_edge_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Delete Edge -->
 <div id="delete_pathway_edge_modal" class="modal" tabindex="-1">
@@ -19,7 +20,7 @@
                             data-actions-box='true' class="form-control" data-width='100%'>
                         <option value="" disabled selected>Select Reaction to delete</option>
                         {% for e in pathway.edges %}
-                            <option value="{{ e.url }}">{{ e.edge_label.name }}</option>
+                            <option value="{{ e.url }}">{{ e.edge_label.name|safe }}</option>
                         {% endfor %}
                     </select>
                     <input type="hidden" id="hidden" name="hidden" value="delete"/>

templates/modals/objects/delete_pathway_node_modal.html

@@ -1,4 +1,5 @@
 {% load static %}
+
 <!-- Delete Node -->
 <div id="delete_pathway_node_modal" class="modal" tabindex="-1">
     <div class="modal-dialog">
@@ -19,7 +20,7 @@
                             data-actions-box='true' class="form-control" data-width='100%'>
                         <option value="" disabled selected>Select Compound to delete</option>
                         {% for n in pathway.nodes %}
-                            <option value="{{ n.url }}">{{ n.default_node_label.name }}</option>
+                            <option value="{{ n.url }}">{{ n.default_node_label.name|safe }}</option>
                         {% endfor %}
                     </select>
                     <input type="hidden" id="hidden" name="hidden" value="delete"/>

templates/modals/objects/edit_compound_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Compound -->
 <div id="edit_compound_modal" class="modal" tabindex="-1">
@@ -15,12 +16,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="compound-name">Name</label>
-                        <input id="compound-name" class="form-control" name="compound-name" value="{{ compound.name}}">
+                        <input id="compound-name" class="form-control" name="compound-name" value="{{ compound.name|safe}}">
                     </p>
                     <p>
                         <label for="compound-description">Description</label>
                         <input id="compound-description" type="text" class="form-control"
-                               value="{{ compound.description }}"
+                               value="{{ compound.description|safe }}"
                                name="compound-description">
                     </p>
                 </form>

templates/modals/objects/edit_compound_structure_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Compound -->
 <div id="edit_compound_structure_modal" class="modal" tabindex="-1">
@@ -15,12 +16,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="compound-structure-name">Name</label>
-                        <input id="compound-structure-name" class="form-control" name="compound-structure-name" value="{{ compound_structure.name }}">
+                        <input id="compound-structure-name" class="form-control" name="compound-structure-name" value="{{ compound_structure.name|safe }}">
                     </p>
                     <p>
                         <label for="compound-structure-description">Description</label>
                         <input id="compound-structure-description" type="text" class="form-control"
-                               value="{{ compound_structure.description }}" name="compound-structure-description">
+                               value="{{ compound_structure.description|safe }}" name="compound-structure-description">
                     </p>
                 </form>
             </div>

templates/modals/objects/edit_group_member_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Package Permission -->
 <div id="edit_group_member_modal" class="modal" tabindex="-1">
@@ -39,7 +40,7 @@
                                 {% endfor %}
                                 <option disabled>Groups</option>
                                 {% for g in groups %}
-                                <option value="{{ g.url }}">{{ g.name }}</option>
+                                <option value="{{ g.url }}">{{ g.name|safe }}</option>
                                 {% endfor %}
                             </select>
                             <input type="hidden" name="action" value="add">
@@ -81,7 +82,7 @@
                           accept-charset="UTF-8" action="" data-remote="true" method="post">
                         {% csrf_token %}
                         <div class="col-xs-8">
-                            {{ g.name }}
+                            {{ g.name|safe }}
                             <input type="hidden" name="member" value="{{ g.url }}"/>
                             <input type="hidden" name="action" value="remove">
                         </div>

templates/modals/objects/edit_model_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Model -->
 <div id="edit_model_modal" class="modal" tabindex="-1">
@@ -16,12 +17,12 @@
                     <p>
                         <label for="model-name">Name</label>
                         <input id="model-name" type="text" class="form-control" name="model-name"
-                               value="{{ model.name }}">
+                               value="{{ model.name|safe }}">
                     </p>
                     <p>
                         <label for="model-description">Description</label>
                         <input id="model-description" type="text" class="form-control" name="model-description"
-                               value="{{ model.description }}">
+                               value="{{ model.description|safe }}">
                     </p>
                 </form>
             </div>

templates/modals/objects/edit_node_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Node -->
 <div id="edit_node_modal" class="modal" tabindex="-1">
@@ -15,12 +16,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="node-name">Name</label>
-                        <input id="node-name" class="form-control" name="node-name" value="{{ node.name}}">
+                        <input id="node-name" class="form-control" name="node-name" value="{{ node.name|safe}}">
                     </p>
                     <p>
                         <label for="node-description">Description</label>
                         <input id="node-description" type="text" class="form-control"
-                               value="{{ node.description }}"
+                               value="{{ node.description|safe }}"
                                name="node-description">
                     </p>
                 </form>

templates/modals/objects/edit_package_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Package -->
 <div id="edit_package_modal" class="modal" tabindex="-1">
@@ -15,12 +16,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="package-name">Name</label>
-                        <input id="package-name" class="form-control" name="package-name" value="{{ package.name}}">
+                        <input id="package-name" class="form-control" name="package-name" value="{{ package.name|safe}}">
                     </p>
                     <p>
                         <label for="package-description">Description</label>
                         <input id="package-description" type="text" class="form-control"
-                               value="{{ package.description }}"
+                               value="{{ package.description|safe }}"
                                name="package-description">
                     </p>
                 </form>

templates/modals/objects/edit_package_permissions_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Package Permission -->
 <div id="edit_package_permissions_modal" class="modal" tabindex="-1">
@@ -46,7 +47,7 @@
                                 {% endfor %}
                                 <option disabled>Groups</option>
                                 {% for g in groups %}
-                                <option value="{{ g.url }}">{{ g.name }}</option>
+                                <option value="{{ g.url }}">{{ g.name|safe }}</option>
                                 {% endfor %}
                             </select>
                         </div>
@@ -100,7 +101,7 @@
                           accept-charset="UTF-8" action="" data-remote="true" method="post">
                         {% csrf_token %}
                         <div class="col-xs-4">
-                            {{ gp.group.name }}
+                            {{ gp.group.name|safe }}
                             <input type="hidden" name="grantee" value="{{ gp.group.url }}"/>
                         </div>
                         <div class="col-xs-2">

templates/modals/objects/edit_pathway_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Pathway -->
 <div id="edit_pathway_modal" class="modal" tabindex="-1">
@@ -15,12 +16,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="pathway-name">Name</label>
-                        <input id="pathway-name" class="form-control" name="pathway-name" value="{{ pathway.name }}">
+                        <input id="pathway-name" class="form-control" name="pathway-name" value="{{ pathway.name|safe }}">
                     </p>
                     <p>
                         <label for="pathway-description">Description</label>
                         <textarea id="pathway-description" type="text" class="form-control" name="pathway-description"
-                                  rows="10">{{ pathway.description }}</textarea>
+                                  rows="10">{{ pathway.description|safe }}</textarea>
                     </p>
                 </form>
             </div>

templates/modals/objects/edit_prediction_setting_modal.html

@@ -32,7 +32,7 @@
                                                 <td colspan="2">
                                                     <select id="model" name="model" class="form-control" data-width='100%'>
                                                     {% for m in models %}
-                                                    <option value="{{ m.id }}" {% if user.prediction_settings.model.url == m.url %}selected{% endif %}>{{ m.name }}</option>
+                                                    <option value="{{ m.id }}" {% if user.prediction_settings.model.url == m.url %}selected{% endif %}>{{ m.name|safe }}</option>
                                                     {% endfor %}
                                                     </select>
                                                 </td>

templates/modals/objects/edit_reaction_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Reaction -->
 <div id="edit_reaction_modal" class="modal" tabindex="-1">
@@ -14,12 +15,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="reaction-name">Name</label>
-                        <input id="reaction-name" class="form-control" name="reaction-name" value="{{ reaction.name }}">
+                        <input id="reaction-name" class="form-control" name="reaction-name" value="{{ reaction.name|safe }}">
                     </p>
                     <p>
                         <label for="reaction-description">Description</label>
                         <input id="reaction-description" type="text" class="form-control"
-                               value="{{ reaction.description }}" name="reaction-description">
+                               value="{{ reaction.description|safe }}" name="reaction-description">
                     </p>
                 </form>
             </div>

templates/modals/objects/edit_rule_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit Rule -->
 <div id="edit_rule_modal" class="modal" tabindex="-1">
@@ -14,12 +15,12 @@
                     {% csrf_token %}
                     <p>
                         <label for="rule-name">Name</label>
-                        <input id="rule-name" class="form-control" name="rule-name" value="{{ rule.name }}">
+                        <input id="rule-name" class="form-control" name="rule-name" value="{{ rule.name|safe }}">
                     </p>
                     <p>
                         <label for="rule-description">Description</label>
                         <input id="rule-description" type="text" class="form-control"
-                               value="{{ rule.description }}" name="rule-description">
+                               value="{{ rule.description|safe }}" name="rule-description">
                     </p>
                 </form>
             </div>

templates/modals/objects/edit_user_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Edit User -->
 <div id="edit_user_modal" class="modal" tabindex="-1">
@@ -18,7 +19,7 @@
                         <select id="default-package" name="default-package" class="form-control" data-width='100%'>
                             <option disabled>Select a Package</option>
                             {% for p in meta.writeable_packages %}
-                            <option value="{{ p.url }}" {% if p.id == meta.user.default_package.id %}selected{% endif %}>{{ p.name }}</option>
+                            <option value="{{ p.url }}" {% if p.id == meta.user.default_package.id %}selected{% endif %}>{{ p.name|safe }}</option>
                             {% endfor %}
                         </select>
                     </p>
@@ -27,7 +28,7 @@
                         <select id="default-group" name="default-group" class="form-control" data-width='100%'>
                             <option disabled>Select a Group</option>
                             {% for g in meta.available_groups %}
-                            <option value="{{ g.url }}" {% if g.id == meta.user.default_group.id %}selected{% endif %}>{{ g.name }}</option>
+                            <option value="{{ g.url }}" {% if g.id == meta.user.default_group.id %}selected{% endif %}>{{ g.name|safe }}</option>
                             {% endfor %}
                         </select>
                     </p>
@@ -36,7 +37,7 @@
                         <select id="default-prediction-setting" name="default-prediction-setting" class="form-control" data-width='100%'>
                             <option disabled>Select a Setting</option>
                             {% for s in meta.available_settings %}
-                            <option value="{{ s.url }}" {% if s.id == meta.user.default_setting.id %}selected{% endif %}>{{ s.name }}</option>
+                            <option value="{{ s.url }}" {% if s.id == meta.user.default_setting.id %}selected{% endif %}>{{ s.name|safe }}</option>
                             {% endfor %}
                         </select>
                     </p>

templates/modals/objects/evaluate_model_modal.html

@@ -1,3 +1,4 @@
+
 <div class="modal fade" tabindex="-1" id="evaluate_model_modal" role="dialog" aria-labelledby="evaluate_model_modal"
      aria-hidden="true">
     <div class="modal-dialog modal-lg">
@@ -24,14 +25,14 @@
                         <option disabled>Reviewed Packages</option>
                         {% for obj in meta.readable_packages %}
                             {% if obj.reviewed %}
-                                <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                             {% endif %}
                         {% endfor %}
 
                         <option disabled>Unreviewed Packages</option>
                         {% for obj in meta.readable_packages %}
                             {% if not obj.reviewed %}
-                                <option value="{{ obj.url }}">{{ obj.name }}</option>
+                                <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                             {% endif %}
                         {% endfor %}
                     </select>

templates/modals/objects/generic_copy_object_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Copy Object -->
 <div id="generic_copy_object_modal" class="modal" tabindex="-1">
@@ -18,7 +19,7 @@
                             data-width='100%'>
                         <option disabled selected>Select Target Package</option>
                         {% for p in meta.writeable_packages %}
-                            <option value="{{ p.url }}">{{ p.name }}</option>`
+                            <option value="{{ p.url }}">{{ p.name|safe }}</option>`
                         {% endfor %}
                     </select>
                     <input type="hidden" name="hidden" value="copy">

templates/modals/objects/generic_set_aliases_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 
 <style>
@@ -55,7 +56,7 @@
                 <button type="button" class="close" data-dismiss="modal" aria-label="Close">
                     <span aria-hidden="true">×</span>
                 </button>
-                <h4 class="modal-title">Set Aliases for {{ current_object.name }}</h4>
+                <h4 class="modal-title">Set Aliases for {{ current_object.name|safe }}</h4>
             </div>
             <div class="modal-body">
                 <form id="set_aliases_modal_form" accept-charset="UTF-8" action="{{ current_object.url }}"

templates/modals/objects/generic_set_external_reference_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <!-- Delete Object -->
 <div id="generic_set_external_reference_modal" class="modal" tabindex="-1">
@@ -23,7 +24,7 @@
                             {% if entity == object_type %}
                                 {% for db in databases %}
                                     <option id="db-select-{{ db.database.pk }}" data-input-placeholder="{{ db.placeholder }}"
-                                            value="{{ db.database.id }}">{{ db.database.name }}</option>`
+                                            value="{{ db.database.id }}">{{ db.database.name|safe }}</option>`
                                 {% endfor %}
                             {% endif %}
                         {% endfor %}

templates/modals/objects/generic_set_scenario_modal.html

@@ -1,3 +1,4 @@
+
 {% load static %}
 <div class="modal fade bs-modal-lg" id="set_scenario_modal" tabindex="-1" aria-labelledby="set_scenario_modal"
      aria-modal="true" role="dialog">
@@ -7,7 +8,7 @@
                 <button type="button" class="close" data-dismiss="modal" aria-label="Close">
                     <span aria-hidden="true">×</span>
                 </button>
-                <h4 class="modal-title">Set Scenarios for {{ current_object.name }}</h4>
+                <h4 class="modal-title">Set Scenarios for {{ current_object.name|safe }}</h4>
             </div>
             <div class="modal-body">
                 <div id="loading_scenario_div" class="text-center"></div>

templates/modals/objects/manage_api_token_modal.html

@@ -1,3 +1,4 @@
+
 <div class="modal fade"
      tabindex="-1"
      id="manage_api_token_modal"
@@ -41,7 +42,7 @@
                         <div class="input-group">
                             <input type="hidden" name="hidden" value="delete">
                             <input type="hidden" name="token-id" value="{{ t.pk }}">
-                            <input type="text" class="form-control" value="{{ t.name }}" disabled>
+                            <input type="text" class="form-control" value="{{ t.name|safe }}" disabled>
                             <span class="input-group-btn">
                                 <button type="submit" class="btn btn-danger">Delete</button>
                             </span>

templates/modals/predict_modal.html

@@ -56,7 +56,7 @@
                         <option disabled>Select a Setting</option>
                         {% for s in meta.available_settings %}
                             <option value="{{ s.url }}"{% if s.id == meta.user.default_setting.id %}selected{% endif %}>
-                                {{ s.name }}{% if s.id == meta.user.default_setting.id %} <i>(User default)</i>{% endif %}
+                                {{ s.name|safe }}{% if s.id == meta.user.default_setting.id %} <i>(User default)</i>{% endif %}
                             </option>
                         {% endfor %}
                     </select>

templates/objects/composite_rule.html

@@ -13,7 +13,7 @@
 <div class="panel-group" id="rule-detail">
     <div class="panel panel-default">
         <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-            {{ rule.name }}
+            {{ rule.name|safe }}
             <div id="actionsButton"
                  style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                  class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -60,7 +60,7 @@
         <div id="rule-reaction-patterns" class="panel-collapse collapse in">
             <div class="panel-body list-group-item">
                 {% for r in rule.srs %}
-                <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                 <div align="center">
                     <p>
                         {{r.as_svg|safe}}
@@ -81,7 +81,7 @@
             <div id="rule-scenario" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
                     {% for s in rule.scenarios.all %}
-                        <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                        <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                     {% endfor %}
                 </div>
             </div>

templates/objects/compound.html

@@ -15,7 +15,7 @@
     <div class="panel-group" id="compound-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ compound.name }}
+                {{ compound.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -64,7 +64,7 @@
             </div>
             <div id="compound-desc" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
-                    {{ compound.description }}
+                    {{ compound.description|safe }}
                 </div>
             </div>
 
@@ -133,7 +133,7 @@
                 <div id="compound-reaction" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for r in compound.related_reactions %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }} <i>({{ r.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }} <i>({{ r.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>
@@ -150,7 +150,7 @@
                 <div id="compound-pathway" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for r in compound.related_pathways %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }} <i>({{ r.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }} <i>({{ r.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>
@@ -167,7 +167,7 @@
                 <div id="compound-scenario" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for s in compound.scenarios.all %}
-                            <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>

templates/objects/compound_structure.html

@@ -13,7 +13,7 @@
 <div class="panel-group" id="compound-structure-detail">
     <div class="panel panel-default">
         <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-            {{ compound_structure.name }}
+            {{ compound_structure.name|safe }}
             <div id="actionsButton"
                  style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                  class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -28,7 +28,7 @@
             </div>
         </div>
         <div class="panel-body">
-            <p> {{ compound_structure.description }} </p>
+            <p> {{ compound_structure.description|safe }} </p>
         </div>
 
         <!-- Image -->
@@ -86,7 +86,7 @@
             <div id="compound-structure-scenario" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
                     {% for s in compound_structure.scenarios.all %}
-                        <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                        <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                     {% endfor %}
                 </div>
             </div>

templates/objects/edge.html

@@ -12,7 +12,7 @@
     <div class="panel-group" id="edge-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ edge.edge_label.name }}
+                {{ edge.edge_label.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -36,7 +36,7 @@
             </div>
             <div id="edge-desc" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
-                    {{ edge.description }}
+                    {{ edge.description|safe }}
                 </div>
             </div>
 
@@ -82,12 +82,12 @@
             <div id="edge-description-smiles" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
                     {% for educt in edge.start_nodes.all %}
-                        <a class="btn btn-default" href="{{ educt.url }}">{{ educt.name }}</a>
+                        <a class="btn btn-default" href="{{ educt.url }}">{{ educt.name|safe }}</a>
                     {% endfor %}
                     <span class="glyphicon glyphicon-arrow-right" style="margin-left:5em;margin-right:5em;"
                           aria-hidden="true"></span>
                     {% for product in edge.end_nodes.all %}
-                        <a class="btn btn-default" href="{{ product.url }}">{{ product.name }}</a>
+                        <a class="btn btn-default" href="{{ product.url }}">{{ product.name|safe }}</a>
                     {% endfor %}
                 </div>
             </div>
@@ -116,7 +116,7 @@
                 <div id="edge-rules" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for r in edge.edge_label.rules.all %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -132,7 +132,7 @@
             <div id="edge-scenario" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
                     {% for s in edge.scenarios.all %}
-                        <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                        <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                     {% endfor %}
                 </div>
             </div>

templates/objects/group.html

@@ -11,7 +11,7 @@
 <div class="panel-group" id="package-detail">
     <div class="panel panel-default">
         <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-            {{ group.name }}
+            {{ group.name|safe }}
             <div id="actionsButton"
                  style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                  class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -26,7 +26,7 @@
             </div>
         </div>
         <div class="panel-body">
-            <p> {{ group.description }} </p>
+            <p> {{ group.description|safe }} </p>
         </div>
     </div>
 
@@ -39,10 +39,10 @@
         </div>
         <ul class="list-group">
             {% for um in group.user_member.all %}
-            <a class="list-group-item" href="{{ um.url }}">{{ um.username }}</a>
+            <a class="list-group-item" href="{{ um.url }}">{{ um.username|safe }}</a>
             {% endfor %}
             {% for gm in group.group_member.all %}
-            <a class="list-group-item" href="{{ gm.url }}">{{ gm.name }}</a>
+            <a class="list-group-item" href="{{ gm.url }}">{{ gm.name|safe }}</a>
             {% endfor %}
         </ul>
     </div>
@@ -56,7 +56,7 @@
         </div>
         <ul class="list-group">
             {% for p in packages %}
-            <a class="list-group-item" href="{{ p.url }}">{{ p.name }}</a>
+            <a class="list-group-item" href="{{ p.url }}">{{ p.name|safe }}</a>
             {% endfor %}
         </ul>
     </div>

templates/objects/model.html

@@ -1,6 +1,5 @@
 {% extends "framework.html" %}
 {% load static %}
-{% load envipytags %}
 {% block content %}
 
     {% block action_modals %}
@@ -18,7 +17,7 @@
     <div class="panel-group" id="model-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ model.name }}
+                {{ model.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -33,7 +32,7 @@
                 </div>
             </div>
             <div class="panel-body">
-                <p> {{ model.description }} </p>
+                <p> {{ model.description|safe }} </p>
             </div>
             {% if model|classname == 'MLRelativeReasoning' or model|classname == 'RuleBasedRelativeReasoning'%}
                 <!-- Rule Packages -->
@@ -46,7 +45,7 @@
                 <div id="rule-package" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for p in model.rule_packages.all %}
-                            <a class="list-group-item" href="{{ p.url }}">{{ p.name }}</a>
+                            <a class="list-group-item" href="{{ p.url }}">{{ p.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -60,7 +59,7 @@
                 <div id="reaction-package" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for p in model.data_packages.all %}
-                            <a class="list-group-item" href="{{ p.url }}">{{ p.name }}</a>
+                            <a class="list-group-item" href="{{ p.url }}">{{ p.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -75,7 +74,7 @@
                     <div id="eval-package" class="panel-collapse collapse in">
                         <div class="panel-body list-group-item">
                             {% for p in model.eval_packages.all %}
-                                <a class="list-group-item" href="{{ p.url }}">{{ p.name }}</a>
+                                <a class="list-group-item" href="{{ p.url }}">{{ p.name|safe }}</a>
                             {% endfor %}
                         </div>
                     </div>

templates/objects/node.html

@@ -12,7 +12,7 @@
     <div class="panel-group" id="node-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ node.name }}
+                {{ node.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -39,7 +39,7 @@
             </div>
             <div id="node-desc" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
-                    {{ node.description }}
+                    {{ node.description|safe }}
                 </div>
             </div>
 
@@ -98,7 +98,7 @@
                 <div id="node-scenario" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for s in node.scenarios.all %}
-                            <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>

templates/objects/package.html

@@ -14,7 +14,7 @@
 <div class="panel-group" id="package-detail">
     <div class="panel panel-default">
         <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-            {{ package.name }}
+            {{ package.name|safe }}
             <div id="actionsButton"
                  style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                  class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"

templates/objects/pathway.html

@@ -98,7 +98,7 @@
         <div class="panel-group" id="pwAccordion">
             <div class="panel panel-default">
                 <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                    {{ pathway.name }}
+                    {{ pathway.name|safe }}
                 </div>
             </div>
             <div class="panel panel-default panel-heading list-group-item" style="background-color:silver">
@@ -236,7 +236,7 @@
                 <div id="pathway-scenario" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for s in pathway.scenarios.all %}
-                            <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>
@@ -266,7 +266,7 @@
                                                 <td colspan="2">
                                                     <li class="list-group-item">
                                                         <a href="{{ pathway.setting.model.url }}">
-                                                            {{ pathway.setting.model.name }}
+                                                            {{ pathway.setting.model.name|safe }}
                                                         </a>
                                                     </li>
                                                 </td>
@@ -299,7 +299,7 @@
                                                     {% for p in pathway.setting.rule_packages.all %}
                                                         <li class="list-group-item">
                                                             <a href="{{ p.url }}">
-                                                                {{ p.name }}
+                                                                {{ p.name|safe }}
                                                             </a>
                                                         </li>
                                                     {% endfor %}

templates/objects/reaction.html

@@ -14,7 +14,7 @@
     <div class="panel-group" id="reaction-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ reaction.name }}
+                {{ reaction.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -38,7 +38,7 @@
             </div>
             <div id="reaction-desc" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
-                    {{ reaction.description }}
+                    {{ reaction.description|safe }}
                 </div>
             </div>
 
@@ -84,12 +84,12 @@
             <div id="reaction-description-smiles" class="panel-collapse collapse in">
                 <div class="panel-body list-group-item">
                     {% for educt in reaction.educts.all %}
-                        <a class="btn btn-default" href="{{ educt.url }}">{{ educt.name }}</a>
+                        <a class="btn btn-default" href="{{ educt.url }}">{{ educt.name|safe }}</a>
                     {% endfor %}
                     <span class="glyphicon glyphicon-arrow-right" style="margin-left:5em;margin-right:5em;"
                           aria-hidden="true"></span>
                     {% for product in reaction.products.all %}
-                        <a class="btn btn-default" href="{{ product.url }}">{{ product.name }}</a>
+                        <a class="btn btn-default" href="{{ product.url }}">{{ product.name|safe }}</a>
                     {% endfor %}
                 </div>
             </div>
@@ -118,7 +118,7 @@
                 <div id="reaction-rules" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for r in reaction.rules.all %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -152,7 +152,7 @@
                 <div id="reaction-pathway" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for r in reaction.related_pathways %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -168,7 +168,7 @@
                 <div id="reaction-scenario" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for s in reaction.scenarios.all %}
-                            <a class="list-group-item" href="{{ s.url }}">{{ s.name }} <i>({{ s.package.name }})</i></a>
+                            <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }} <i>({{ s.package.name|safe }})</i></a>
                         {% endfor %}
                     </div>
                 </div>

templates/objects/scenario.html

@@ -10,7 +10,7 @@
     <div class="panel-group" id="scenario-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ scenario.name }}
+                {{ scenario.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -30,7 +30,7 @@
     <div class="panel panel-default">
         <div class="panel-heading">Description</div>
         <div class="panel-body">
-            {{ scenario.description }}
+            {{ scenario.description|safe }}
             <br>
             {{ scenario.scenario_type }}
             <br>

templates/objects/simple_rule.html

@@ -13,7 +13,7 @@
     <div class="panel-group" id="rule-detail">
         <div class="panel panel-default">
             <div class="panel-heading" id="headingPanel" style="font-size:2rem;height: 46px">
-                {{ rule.name }}
+                {{ rule.name|safe }}
                 <div id="actionsButton"
                      style="float: right;font-weight: normal;font-size: medium;position: relative; top: 50%; transform: translateY(-50%);z-index:100;display: none;"
                      class="dropdown"><a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button"
@@ -29,7 +29,7 @@
             </div>
             <div class="panel-body">
                 <p>
-                    {{ rule.description }}
+                    {{ rule.description|safe }}
                 </p>
             </div>
 
@@ -145,7 +145,7 @@
                 <div id="rule-composite-rule" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for cr in rule.parallelrule_set.all %}
-                            <a class="list-group-item" href="{{ cr.url }}">{{ cr.name }}</a>
+                            <a class="list-group-item" href="{{ cr.url }}">{{ cr.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -162,7 +162,7 @@
                 <div id="rule-scenario" class="panel-collapse collapse in">
                     <div class="panel-body list-group-item">
                         {% for s in rule.scenarios.all %}
-                            <a class="list-group-item" href="{{ s.url }}">{{ s.name }}</a>
+                            <a class="list-group-item" href="{{ s.url }}">{{ s.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -179,7 +179,7 @@
                 <div id="rule-reaction" class="panel-collapse collapse">
                     <div class="panel-body list-group-item">
                         {% for r in rule.related_reactions %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>
@@ -196,7 +196,7 @@
                 <div id="rule-pathway" class="panel-collapse collapse">
                     <div class="panel-body list-group-item">
                         {% for r in rule.related_pathways %}
-                            <a class="list-group-item" href="{{ r.url }}">{{ r.name }}</a>
+                            <a class="list-group-item" href="{{ r.url }}">{{ r.name|safe }}</a>
                         {% endfor %}
                     </div>
                 </div>

templates/objects/user.html

@@ -41,7 +41,7 @@
     <div id="default-package" class="panel-collapse collapse in">
         <div class="panel-body list-group-item">
             <li class="list-group-item">
-                <a href="{{ user.default_package.url }}"> {{ user.default_package.name }}</a>
+                <a href="{{ user.default_package.url }}"> {{ user.default_package.name|safe }}</a>
             </li>
         </div>
     </div>
@@ -58,7 +58,7 @@
         <div class="panel-body list-group-item">
             {% for g in meta.available_groups %}
             <li class="list-group-item">
-                <a href="{{ g.url }}"> {{ g.name }}</a>
+                <a href="{{ g.url }}"> {{ g.name|safe }}</a>
             </li>
             {% endfor %}
         </div>
@@ -90,7 +90,7 @@
                                 <td colspan="2">
                                     <li class="list-group-item">
                                         <a href="{{user.default_setting.model.url}}">
-                                            {{ user.default_setting.model.name }}
+                                            {{ user.default_setting.model.name|safe }}
                                         </a>
                                     </li>
                                 </td>
@@ -123,7 +123,7 @@
                                     {% for p in user.default_setting.rule_packages.all %}
                                     <li class="list-group-item">
                                         <a href="{{p.url}}">
-                                            {{ p.name }}
+                                            {{ p.name|safe }}
                                         </a>
                                     </li>
                                     {% endfor %}

templates/pathway_playground2.html

@@ -18,7 +18,7 @@
 </head>
 <body>
 <p></p>
-{{ pathway.name }}
+{{ pathway.name|safe }}
 <div id="viz">
     <svg width="2000" height="2000"> <!-- Sehr großes SVG für Zoom -->
         <defs>

templates/search.html

@@ -11,13 +11,13 @@
                     <option disabled>Reviewed Packages</option>
                 {% endif %}
                 {% for obj in reviewed_objects %}
-                    <option value="{{ obj.url }}" selected>{{ obj.name }}</option>
+                    <option value="{{ obj.url }}" selected>{{ obj.name|safe }}</option>
                 {% endfor %}
                 {% if unreviewed_objects %}
                     <option disabled>Unreviewed Packages</option>
                 {% endif %}
                 {% for obj in unreviewed_objects %}
-                    <option value="{{ obj.url }}">{{ obj.name }}</option>
+                    <option value="{{ obj.url }}">{{ obj.name|safe }}</option>
                 {% endfor %}
             </select>
         </div>

tests/test_dataset.py

@@ -1,8 +1,10 @@
+import os.path
+from tempfile import TemporaryDirectory
 from django.test import TestCase
-
 from epdb.logic import PackageManager
-from epdb.models import Reaction, Compound, User, Rule
-from utilities.ml import Dataset
+from epdb.models import Reaction, Compound, User, Rule, Package
+from utilities.chem import FormatConverter
+from utilities.ml import RuleBasedDataset, EnviFormerDataset
 
 
 class DatasetTest(TestCase):
@@ -41,12 +43,108 @@ class DatasetTest(TestCase):
         super(DatasetTest, cls).setUpClass()
         cls.user = User.objects.get(username="anonymous")
         cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
+        cls.BBD_SUBSET = Package.objects.get(name="Fixtures")
 
-    def test_smoke(self):
+    def test_generate_dataset(self):
+        """Test generating dataset does not crash"""
+        self.generate_rule_dataset()
+
+    def test_indexing(self):
+        """Test indexing a few different ways to check for crashes"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds[5])
+        print(ds[2, 5])
+        print(ds[3:6, 2:8])
+        print(ds[:2, "structure_id"])
+
+    def test_add_rows(self):
+        """Test adding one row and adding multiple rows"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        ds.add_row(list(ds.df.row(1)))
+        ds.add_rows([list(ds.df.row(i)) for i in range(5)])
+
+    def test_times_triggered(self):
+        """Check getting times triggered for a rule id"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.times_triggered(rules[0].uuid))
+
+    def test_block_indices(self):
+        """Test the usages of _block_indices"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.struct_features())
+        print(ds.triggered())
+        print(ds.observed())
+
+    def test_structure_id(self):
+        """Check getting a structure id from row index"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.structure_id(0))
+
+    def test_x(self):
+        """Test getting X portion of the dataframe"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.X().df.head())
+
+    def test_trig(self):
+        """Test getting the triggered portion of the dataframe"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.trig().df.head())
+
+    def test_y(self):
+        """Test getting the Y portion of the dataframe"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        print(ds.y().df.head())
+
+    def test_classification_dataset(self):
+        """Test making the classification dataset"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        compounds = [c.default_structure for c in Compound.objects.filter(package=self.BBD_SUBSET)]
+        class_ds, products = ds.classification_dataset(compounds, rules)
+        print(class_ds.df.head(5))
+        print(products[:5])
+
+    def test_extra_features(self):
+        reactions = [r for r in Reaction.objects.filter(package=self.BBD_SUBSET)]
+        applicable_rules = [r for r in Rule.objects.filter(package=self.BBD_SUBSET)]
+        ds = RuleBasedDataset.generate_dataset(reactions, applicable_rules, feat_funcs=[FormatConverter.maccs, FormatConverter.morgan])
+        print(ds.shape)
+
+    def test_to_arff(self):
+        """Test exporting the arff version of the dataset"""
+        ds, reactions, rules = self.generate_rule_dataset()
+        ds.to_arff("dataset_arff_test.arff")
+
+    def test_save_load(self):
+        """Test saving and loading dataset"""
+        with TemporaryDirectory() as tmpdir:
+            ds, reactions, rules = self.generate_rule_dataset()
+            ds.save(os.path.join(tmpdir, "save_dataset.pkl"))
+            ds_loaded = RuleBasedDataset.load(os.path.join(tmpdir, "save_dataset.pkl"))
+            self.assertTrue(ds.df.equals(ds_loaded.df))
+
+    def test_dataset_example(self):
+        """Test with a concrete example checking dataset size"""
         reactions = [r for r in Reaction.objects.filter(package=self.package)]
         applicable_rules = [self.rule1]
 
-        ds = Dataset.generate_dataset(reactions, applicable_rules)
+        ds = RuleBasedDataset.generate_dataset(reactions, applicable_rules)
 
         self.assertEqual(len(ds.y()), 1)
-        self.assertEqual(sum(ds.y()[0]), 1)
+        self.assertEqual(ds.y().df.item(), 1)
+
+    def test_enviformer_dataset(self):
+        ds, reactions = self.generate_enviformer_dataset()
+        print(ds.X().head())
+        print(ds.y().head())
+
+    def generate_rule_dataset(self):
+        """Generate a RuleBasedDataset from test package data"""
+        reactions = [r for r in Reaction.objects.filter(package=self.BBD_SUBSET)]
+        applicable_rules = [r for r in Rule.objects.filter(package=self.BBD_SUBSET)]
+        ds = RuleBasedDataset.generate_dataset(reactions, applicable_rules)
+        return ds, reactions, applicable_rules
+
+    def generate_enviformer_dataset(self):
+        reactions = [r for r in Reaction.objects.filter(package=self.BBD_SUBSET)]
+        ds = EnviFormerDataset.generate_dataset(reactions)
+        return ds, reactions

tests/test_enviformer.py

@@ -42,13 +42,11 @@ class EnviFormerTest(TestCase):
                 threshold = float(0.5)
                 data_package_objs = [self.BBD_SUBSET]
                 eval_packages_objs = [self.BBD_SUBSET]
-                mod = EnviFormer.create(
-                    self.package, data_package_objs, eval_packages_objs, threshold=threshold
-                )
+                mod = EnviFormer.create(self.package, data_package_objs, threshold=threshold)
 
                 mod.build_dataset()
                 mod.build_model()
-                mod.evaluate_model(True, eval_packages_objs)
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
 
                 mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
 
@@ -57,12 +55,9 @@ class EnviFormerTest(TestCase):
             with self.settings(MODEL_DIR=tmpdir):
                 threshold = float(0.5)
                 data_package_objs = [self.BBD_SUBSET]
-                eval_packages_objs = [self.BBD_SUBSET]
                 mods = []
                 for _ in range(4):
-                    mod = EnviFormer.create(
-                        self.package, data_package_objs, eval_packages_objs, threshold=threshold
-                    )
+                    mod = EnviFormer.create(self.package, data_package_objs, threshold=threshold)
                     mod.build_dataset()
                     mod.build_model()
                     mods.append(mod)
@@ -73,15 +68,11 @@ class EnviFormerTest(TestCase):
 
                 # Test pathway prediction
                 times = [measure_predict(mods[1], self.BBD_SUBSET.pathways[0].pk) for _ in range(5)]
-                print(
-                    f"First pathway prediction took {times[0]} seconds, subsequent ones took {times[1:]}"
-                )
+                print(f"First pathway prediction took {times[0]} seconds, subsequent ones took {times[1:]}")
 
                 # Test eviction by performing three prediction with every model, twice.
                 times = defaultdict(list)
-                for _ in range(
-                    2
-                ):  # Eviction should cause the second iteration here to have to reload the models
+                for _ in range(2):  # Eviction should cause the second iteration here to have to reload the models
                     for mod in mods:
                         for _ in range(3):
                             times[mod.pk].append(measure_predict(mod))

tests/test_model.py

@@ -4,7 +4,7 @@ import numpy as np
 from django.test import TestCase
 
 from epdb.logic import PackageManager
-from epdb.models import User, MLRelativeReasoning, Package
+from epdb.models import User, MLRelativeReasoning, Package, RuleBasedRelativeReasoning
 
 
 class ModelTest(TestCase):
@@ -17,7 +17,7 @@ class ModelTest(TestCase):
         cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
         cls.BBD_SUBSET = Package.objects.get(name="Fixtures")
 
-    def test_smoke(self):
+    def test_mlrr(self):
         with TemporaryDirectory() as tmpdir:
             with self.settings(MODEL_DIR=tmpdir):
                 threshold = float(0.5)
@@ -35,21 +35,9 @@ class ModelTest(TestCase):
                     description="Created MLRelativeReasoning in Testcase",
                 )
 
-                # mod = RuleBasedRelativeReasoning.create(
-                #     self.package,
-                #     rule_package_objs,
-                #     data_package_objs,
-                #     eval_packages_objs,
-                #     threshold=threshold,
-                #     min_count=5,
-                #     max_count=0,
-                #     name='ECC - BBD - 0.5',
-                #     description='Created MLRelativeReasoning in Testcase',
-                # )
-
                 mod.build_dataset()
                 mod.build_model()
-                mod.evaluate_model(True, eval_packages_objs)
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
 
                 results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
 
@@ -70,3 +58,57 @@ class ModelTest(TestCase):
 
                 # from pprint import pprint
                 # pprint(mod.eval_results)
+
+    def test_applicability(self):
+        with TemporaryDirectory() as tmpdir:
+            with self.settings(MODEL_DIR=tmpdir):
+                threshold = float(0.5)
+
+                rule_package_objs = [self.BBD_SUBSET]
+                data_package_objs = [self.BBD_SUBSET]
+                eval_packages_objs = [self.BBD_SUBSET]
+
+                mod = MLRelativeReasoning.create(
+                    self.package,
+                    rule_package_objs,
+                    data_package_objs,
+                    threshold=threshold,
+                    name="ECC - BBD - 0.5",
+                    description="Created MLRelativeReasoning in Testcase",
+                    build_app_domain=True,  # To test the applicability domain this must be True
+                    app_domain_num_neighbours=5,
+                    app_domain_local_compatibility_threshold=0.5,
+                    app_domain_reliability_threshold=0.5,
+                )
+
+                mod.build_dataset()
+                mod.build_model()
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
+
+                results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
+
+    def test_rbrr(self):
+        with TemporaryDirectory() as tmpdir:
+            with self.settings(MODEL_DIR=tmpdir):
+                threshold = float(0.5)
+
+                rule_package_objs = [self.BBD_SUBSET]
+                data_package_objs = [self.BBD_SUBSET]
+                eval_packages_objs = [self.BBD_SUBSET]
+
+                mod = RuleBasedRelativeReasoning.create(
+                    self.package,
+                    rule_package_objs,
+                    data_package_objs,
+                    threshold=threshold,
+                    min_count=5,
+                    max_count=0,
+                    name='ECC - BBD - 0.5',
+                    description='Created MLRelativeReasoning in Testcase',
+                )
+
+                mod.build_dataset()
+                mod.build_model()
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
+
+                results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")

tests/test_rule_model.py

@@ -29,7 +29,7 @@ class RuleTest(TestCase):
         self.assertEqual(r.name, "bt0022-2833")
         self.assertEqual(
             r.description,
-            "Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
+            "Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
         )
 
     def test_smirks_are_trimmed(self):

utilities/chem.py

@@ -2,13 +2,12 @@ import logging
 import re
 from abc import ABC
 from collections import defaultdict
-from typing import List, Optional, Dict, TYPE_CHECKING, Union
+from typing import List, Optional, Dict, TYPE_CHECKING
 
 from indigo import Indigo, IndigoException, IndigoObject
 from indigo.renderer import IndigoRenderer
 from rdkit import Chem, rdBase
-from rdkit.Chem import MACCSkeys, Descriptors
-from rdkit.Chem import rdchem
+from rdkit.Chem import MACCSkeys, Descriptors, rdFingerprintGenerator
 from rdkit.Chem import rdChemReactions
 from rdkit.Chem.Draw import rdMolDraw2D
 from rdkit.Chem.MolStandardize import rdMolStandardize
@@ -91,15 +90,8 @@ class FormatConverter(object):
         return Chem.MolToSmiles(mol, canonical=canonical)
 
     @staticmethod
-    def InChIKey(mol_or_smiles: Union[rdchem.Mol | str]):
-        if isinstance(mol_or_smiles, str):
-            mol_or_smiles = mol_or_smiles.replace("~", "")
-            mol_or_smiles = FormatConverter.from_smiles(mol_or_smiles)
-
-        if mol_or_smiles is None:
-            return None
-
-        return Chem.MolToInchiKey(mol_or_smiles)
+    def InChIKey(smiles):
+        return Chem.MolToInchiKey(FormatConverter.from_smiles(smiles))
 
     @staticmethod
     def InChI(smiles):
@@ -115,6 +107,13 @@ class FormatConverter(object):
         bitvec = MACCSkeys.GenMACCSKeys(mol)
         return bitvec.ToList()
 
+    @staticmethod
+    def morgan(smiles, radius=3, fpSize=2048):
+        finger_gen = rdFingerprintGenerator.GetMorganGenerator(radius=radius, fpSize=fpSize)
+        mol = Chem.MolFromSmiles(smiles)
+        fp = finger_gen.GetFingerprint(mol)
+        return fp.ToList()
+
     @staticmethod
     def get_functional_groups(smiles: str) -> List[str]:
         res = list()
@@ -256,6 +255,30 @@ class FormatConverter(object):
         except Exception:
             return False
 
+    @staticmethod
+    def is_valid_smarts(smarts: str) -> bool:
+        """
+        Checks whether a given string is a valid SMARTS pattern.
+
+        Parameters
+        ----------
+        smarts : str
+            The SMARTS string to validate.
+
+        Returns
+        -------
+        bool
+            True if the SMARTS string is valid, False otherwise.
+        """
+        if not isinstance(smarts, str) or not smarts.strip():
+            return False
+
+        try:
+            mol = Chem.MolFromSmarts(smarts)
+            return mol is not None
+        except Exception:
+            return False
+
     @staticmethod
     def apply(
         smiles: str,
@@ -296,8 +319,7 @@ class FormatConverter(object):
                             product = GetMolFrags(product, asMols=True)
                             for p in product:
                                 p = FormatConverter.standardize(
-                                    Chem.MolToSmiles(p).replace("~", ""),
-                                    remove_stereo=remove_stereo,
+                                    Chem.MolToSmiles(p), remove_stereo=remove_stereo
                                 )
                                 prods.append(p)
 

utilities/misc.py

@@ -35,7 +35,6 @@ from epdb.models import (
     RuleBasedRelativeReasoning,
     Scenario,
     SequentialRule,
-    Setting,
     SimpleAmbitRule,
     SimpleRDKitRule,
     SimpleRule,
@@ -1259,46 +1258,3 @@ class PathwayUtils:
                 res[edge.url] = rule_chain
 
         return res
-
-    def _find_intermediates(self, data_pathway, pred_pathway):
-        pass
-
-    def engineer(self, setting: "Setting"):
-        from epdb.logic import SPathway
-
-        # get a fresh copy
-        pw = Pathway.objects.get(id=self.pathway.pk)
-
-        root_nodes = [n.default_node_label.smiles for n in pw.root_nodes]
-
-        if len(root_nodes) != 1:
-            logger.warning(f"Pathway {pw.name} has {len(root_nodes)} root nodes")
-            return
-
-        spw = SPathway(root_nodes[0], None, setting)
-
-        level = 0
-        while not spw.done:
-            spw.predict_step(from_depth=level)
-            level += 1
-
-        # Generate Node / SMILES mapping
-        node_mapping = {}
-        from utilities.chem import FormatConverter
-
-        for node in pw.nodes:
-            for snode in spw.smiles_to_node.values():
-                data_smiles = node.default_node_label.smiles
-                pred_smiles = snode.smiles
-
-                data_key = FormatConverter.InChIKey(data_smiles.replace("~", ""))
-                pred_key = FormatConverter.InChIKey(pred_smiles.replace("~", ""))
-
-                if data_key == pred_key:
-                    node_mapping[snode] = node
-
-        print(node_mapping)
-
-        return spw
-
-        pass

utilities/ml.py

@@ -5,11 +5,14 @@ import logging
 from collections import defaultdict
 from datetime import datetime
 from pathlib import Path
-from typing import List, Dict, Set, Tuple, TYPE_CHECKING
+from typing import List, Dict, Set, Tuple, TYPE_CHECKING, Callable
+from abc import ABC, abstractmethod
 
 import networkx as nx
 import numpy as np
+from envipy_plugins import Descriptor
 from numpy.random import default_rng
+import polars as pl
 from sklearn.base import BaseEstimator, ClassifierMixin
 from sklearn.decomposition import PCA
 from sklearn.dummy import DummyClassifier
@@ -26,70 +29,281 @@ if TYPE_CHECKING:
     from epdb.models import Rule, CompoundStructure, Reaction
 
 
-class Dataset:
-    def __init__(
-        self, columns: List[str], num_labels: int, data: List[List[str | int | float]] = None
-    ):
-        self.columns: List[str] = columns
-        self.num_labels: int = num_labels
-
-        if data is None:
-            self.data: List[List[str | int | float]] = list()
+class Dataset(ABC):
+    def __init__(self, columns: List[str] = None, data: List[List[str | int | float]] | pl.DataFrame = None):
+        if isinstance(data, pl.DataFrame):  # Allows for re-creation of self in cases like indexing with __getitem__
+            self.df = data
         else:
-            self.data = data
+            # Build either an empty dataframe with columns or fill it with list of list data
+            if data is not None and len(columns) != len(data[0]):
+                raise ValueError(f"Header and Data are not aligned {len(columns)} columns vs. {len(data[0])} columns")
+            if columns is None:
+                raise ValueError("Columns can't be None if data is not already a DataFrame")
+            self.df = pl.DataFrame(data=data, schema=columns, orient="row", infer_schema_length=None)
 
-        self.num_features: int = len(columns) - self.num_labels
-        self._struct_features: Tuple[int, int] = self._block_indices("feature_")
-        self._triggered: Tuple[int, int] = self._block_indices("trig_")
-        self._observed: Tuple[int, int] = self._block_indices("obs_")
+    def add_rows(self, rows: List[List[str | int | float]]):
+        """Add rows to the dataset. Extends the polars dataframe stored in self"""
+        if len(self.columns) != len(rows[0]):
+            raise ValueError(f"Header and Data are not aligned {len(self.columns)} columns vs. {len(rows[0])} columns")
+        new_rows = pl.DataFrame(data=rows, schema=self.columns, orient="row", infer_schema_length=None)
+        self.df.extend(new_rows)
 
-    def _block_indices(self, prefix) -> Tuple[int, int]:
+    def add_row(self, row: List[str | int | float]):
+        """See add_rows"""
+        self.add_rows([row])
+
+    def block_indices(self, prefix) -> List[int]:
+        """Find the indexes in column labels that has the prefix"""
         indices: List[int] = []
         for i, feature in enumerate(self.columns):
             if feature.startswith(prefix):
                 indices.append(i)
+        return indices
 
-        return min(indices), max(indices)
+    @property
+    def columns(self) -> List[str]:
+        """Use the polars dataframe columns"""
+        return self.df.columns
 
-    def structure_id(self):
-        return self.data[0][0]
+    @property
+    def shape(self):
+        return self.df.shape
 
-    def add_row(self, row: List[str | int | float]):
-        if len(self.columns) != len(row):
-            raise ValueError(f"Header and Data are not aligned {len(self.columns)} vs. {len(row)}")
-        self.data.append(row)
+    @abstractmethod
+    def X(self, **kwargs):
+        pass
 
-    def times_triggered(self, rule_uuid) -> int:
-        idx = self.columns.index(f"trig_{rule_uuid}")
+    @abstractmethod
+    def y(self, **kwargs):
+        pass
 
-        times_triggered = 0
-        for row in self.data:
-            if row[idx] == 1:
-                times_triggered += 1
-
-        return times_triggered
-
-    def struct_features(self) -> Tuple[int, int]:
-        return self._struct_features
-
-    def triggered(self) -> Tuple[int, int]:
-        return self._triggered
-
-    def observed(self) -> Tuple[int, int]:
-        return self._observed
-
-    def at(self, position: int) -> Dataset:
-        return Dataset(self.columns, self.num_labels, [self.data[position]])
-
-    def limit(self, limit: int) -> Dataset:
-        return Dataset(self.columns, self.num_labels, self.data[:limit])
+    @staticmethod
+    @abstractmethod
+    def generate_dataset(reactions, *args, **kwargs):
+        pass
 
     def __iter__(self):
-        return (self.at(i) for i, _ in enumerate(self.data))
+        """Use polars iter_rows for iterating over the dataset"""
+        return self.df.iter_rows()
+
+    def __getitem__(self, item):
+        """Item is passed to polars allowing for advanced indexing.
+        See https://docs.pola.rs/api/python/stable/reference/dataframe/api/polars.DataFrame.__getitem__.html#polars.DataFrame.__getitem__"""
+        res = self.df[item]
+        if isinstance(res, pl.DataFrame):  # If we get a dataframe back from indexing make new self with res dataframe
+            return self.__class__(data=res)
+        else:  # If we don't get a dataframe back (likely base type, int, str, float etc.) return the item
+            return res
+
+    def save(self, path: "Path | str"):
+        import pickle
+
+        with open(path, "wb") as fh:
+            pickle.dump(self, fh)
+
+    @staticmethod
+    def load(path: "str | Path") -> "Dataset":
+        import pickle
+
+        return pickle.load(open(path, "rb"))
+
+    def to_numpy(self):
+        return self.df.to_numpy()
+
+    def __repr__(self):
+        return (
+            f"<{self.__class__.__name__} #rows={len(self.df)} #cols={len(self.columns)}>"
+        )
+
+    def __len__(self):
+        return len(self.df)
+
+    def iter_rows(self, named=False):
+        return self.df.iter_rows(named=named)
+
+    def filter(self, *predicates, **constraints):
+        return self.__class__(data=self.df.filter(*predicates, **constraints))
+
+    def select(self, *exprs, **named_exprs):
+        return self.__class__(data=self.df.select(*exprs, **named_exprs))
+
+    def with_columns(self, *exprs, **name_exprs):
+        return self.__class__(data=self.df.with_columns(*exprs, **name_exprs))
+
+    def sort(self, by, *more_by, descending=False, nulls_last=False, multithreaded=True, maintain_order=False):
+        return self.__class__(data=self.df.sort(by, *more_by, descending=descending, nulls_last=nulls_last,
+                                                multithreaded=multithreaded, maintain_order=maintain_order))
+
+    def item(self, row=None, column=None):
+        return self.df.item(row, column)
+
+    def fill_nan(self, value):
+        return self.__class__(data=self.df.fill_nan(value))
+
+    @property
+    def height(self):
+        return self.df.height
+
+
+class RuleBasedDataset(Dataset):
+    def __init__(self, num_labels=None, columns=None, data=None):
+        super().__init__(columns, data)
+        # Calculating num_labels allows functions like getitem to be in the base Dataset as it unifies the init.
+        self.num_labels: int = num_labels if num_labels else sum([1 for c in self.columns if "obs_" in c])
+        # Pre-calculate the ids of columns for features/labels, useful later in X and y
+        self._struct_features: List[int] = self.block_indices("feature_")
+        self._triggered: List[int] = self.block_indices("trig_")
+        self._observed: List[int] = self.block_indices("obs_")
+        self.feature_cols: List[int] = self._struct_features + self._triggered
+        self.num_features: int = len(self.feature_cols)
+        self.has_probs = False
+
+    def times_triggered(self, rule_uuid) -> int:
+        """Count how many times a rule is triggered by the number of rows with one in the rules trig column"""
+        return self.df.filter(pl.col(f"trig_{rule_uuid}") == 1).height
+
+    def struct_features(self) -> List[int]:
+        return self._struct_features
+
+    def triggered(self) -> List[int]:
+        return self._triggered
+
+    def observed(self) -> List[int]:
+        return self._observed
+
+    def structure_id(self, index: int):
+        """Get the UUID of a compound"""
+        return self.item(index, "structure_id")
+
+    def X(self, exclude_id_col=True, na_replacement=0):
+        """Get all the feature and trig columns"""
+        _col_ids = self.feature_cols
+        if not exclude_id_col:
+            _col_ids = [0] + _col_ids
+        res = self[:, _col_ids]
+        if na_replacement is not None:
+            res.df = res.df.fill_null(na_replacement)
+        return res
+
+    def trig(self, na_replacement=0):
+        """Get all the trig columns"""
+        res = self[:, self._triggered]
+        if na_replacement is not None:
+            res.df = res.df.fill_null(na_replacement)
+        return res
+
+    def y(self, na_replacement=0):
+        """Get all the obs columns"""
+        res = self[:, self._observed]
+        if na_replacement is not None:
+            res.df = res.df.fill_null(na_replacement)
+        return res
+
+    @staticmethod
+    def generate_dataset(reactions, applicable_rules, educts_only=True, feat_funcs: List["Callable | Descriptor"]=None):
+        if feat_funcs is None:
+            feat_funcs = [FormatConverter.maccs]
+        _structures = set()  # Get all the structures
+        for r in reactions:
+            _structures.update(r.educts.all())
+            if not educts_only:
+                _structures.update(r.products.all())
+
+        compounds = sorted(_structures, key=lambda x: x.url)
+        triggered: Dict[str, Set[str]] = defaultdict(set)
+        observed: Set[str] = set()
+
+        # Apply rules on collected compounds and store tps
+        for i, comp in enumerate(compounds):
+            logger.debug(f"{i + 1}/{len(compounds)}...")
+
+            for rule in applicable_rules:
+                product_sets = rule.apply(comp.smiles)
+                if len(product_sets) == 0:
+                    continue
+
+                key = f"{rule.uuid} + {comp.uuid}"
+                if key in triggered:
+                    logger.info(f"{key} already present. Duplicate reaction?")
+
+                for prod_set in product_sets:
+                    for smi in prod_set:
+                        try:
+                            smi = FormatConverter.standardize(smi, remove_stereo=True)
+                        except Exception:
+                            logger.debug(f"Standardizing SMILES failed for {smi}")
+                        triggered[key].add(smi)
+
+        for i, r in enumerate(reactions):
+            logger.debug(f"{i + 1}/{len(reactions)}...")
+
+            if len(r.educts.all()) != 1:
+                logger.debug(f"Skipping {r.url} as it has {len(r.educts.all())} substrates!")
+                continue
+
+            for comp in r.educts.all():
+                for rule in applicable_rules:
+                    key = f"{rule.uuid} + {comp.uuid}"
+                    if key not in triggered:
+                        continue
+
+                    # standardize products from reactions for comparison
+                    standardized_products = []
+                    for cs in r.products.all():
+                        smi = cs.smiles
+                        try:
+                            smi = FormatConverter.standardize(smi, remove_stereo=True)
+                        except Exception as e:
+                            logger.debug(f"Standardizing SMILES failed for {smi}")
+                        standardized_products.append(smi)
+                    if len(set(standardized_products).difference(triggered[key])) == 0:
+                        observed.add(key)
+        feat_columns = []
+        for feat_func in feat_funcs:
+            if isinstance(feat_func, Descriptor):
+                feats = feat_func.get_molecule_descriptors(compounds[0].smiles)
+            else:
+                feats = feat_func(compounds[0].smiles)
+            start_i = len(feat_columns)
+            feat_columns.extend([f"feature_{start_i + i}" for i, _ in enumerate(feats)])
+        ds_columns = (["structure_id"] +
+                      feat_columns +
+                      [f"trig_{r.uuid}" for r in applicable_rules] +
+                      [f"obs_{r.uuid}" for r in applicable_rules])
+        rows = []
+
+        for i, comp in enumerate(compounds):
+            # Features
+            feats = []
+            for feat_func in feat_funcs:
+                if isinstance(feat_func, Descriptor):
+                    feat = feat_func.get_molecule_descriptors(comp.smiles)
+                else:
+                    feat = feat_func(comp.smiles)
+                feats.extend(feat)
+            trig = []
+            obs = []
+            for rule in applicable_rules:
+                key = f"{rule.uuid} + {comp.uuid}"
+                # Check triggered
+                if key in triggered:
+                    trig.append(1)
+                else:
+                    trig.append(0)
+                # Check obs
+                if key in observed:
+                    obs.append(1)
+                elif key not in triggered:
+                    obs.append(None)
+                else:
+                    obs.append(0)
+            rows.append([str(comp.uuid)] + feats + trig + obs)
+        ds = RuleBasedDataset(len(applicable_rules), ds_columns, data=rows)
+        return ds
 
     def classification_dataset(
         self, structures: List[str | "CompoundStructure"], applicable_rules: List["Rule"]
-    ) -> Tuple[Dataset, List[List[PredictionResult]]]:
+    ) -> Tuple[RuleBasedDataset, List[List[PredictionResult]]]:
         classify_data = []
         classify_products = []
         for struct in structures:
@@ -113,186 +327,18 @@ class Dataset:
                 else:
                     trig.append(0)
                     prods.append([])
-
-            classify_data.append([struct_id] + features + trig + ([-1] * len(trig)))
+            new_row = [struct_id] + features + trig + ([-1] * len(trig))
+            if self.has_probs:
+                new_row += [-1] * len(trig)
+            classify_data.append(new_row)
             classify_products.append(prods)
+        ds = RuleBasedDataset(len(applicable_rules), self.columns, data=classify_data)
+        return ds, classify_products
 
-        return Dataset(
-            columns=self.columns, num_labels=self.num_labels, data=classify_data
-        ), classify_products
-
-    @staticmethod
-    def generate_dataset(
-        reactions: List["Reaction"], applicable_rules: List["Rule"], educts_only: bool = True
-    ) -> Dataset:
-        _structures = set()
-
-        for r in reactions:
-            for e in r.educts.all():
-                _structures.add(e)
-
-            if not educts_only:
-                for e in r.products:
-                    _structures.add(e)
-
-        compounds = sorted(_structures, key=lambda x: x.url)
-
-        triggered: Dict[str, Set[str]] = defaultdict(set)
-        observed: Set[str] = set()
-
-        # Apply rules on collected compounds and store tps
-        for i, comp in enumerate(compounds):
-            logger.debug(f"{i + 1}/{len(compounds)}...")
-
-            for rule in applicable_rules:
-                product_sets = rule.apply(comp.smiles)
-
-                if len(product_sets) == 0:
-                    continue
-
-                key = f"{rule.uuid} + {comp.uuid}"
-
-                if key in triggered:
-                    logger.info(f"{key} already present. Duplicate reaction?")
-
-                for prod_set in product_sets:
-                    for smi in prod_set:
-                        try:
-                            smi = FormatConverter.standardize(smi, remove_stereo=True)
-                        except Exception:
-                            # :shrug:
-                            logger.debug(f"Standardizing SMILES failed for {smi}")
-                            pass
-
-                        triggered[key].add(smi)
-
-        for i, r in enumerate(reactions):
-            logger.debug(f"{i + 1}/{len(reactions)}...")
-
-            if len(r.educts.all()) != 1:
-                logger.debug(f"Skipping {r.url} as it has {len(r.educts.all())} substrates!")
-                continue
-
-            for comp in r.educts.all():
-                for rule in applicable_rules:
-                    key = f"{rule.uuid} + {comp.uuid}"
-
-                    if key not in triggered:
-                        continue
-
-                    # standardize products from reactions for comparison
-                    standardized_products = []
-                    for cs in r.products.all():
-                        smi = cs.smiles
-
-                        try:
-                            smi = FormatConverter.standardize(smi, remove_stereo=True)
-                        except Exception as e:
-                            # :shrug:
-                            logger.debug(f"Standardizing SMILES failed for {smi}")
-                            pass
-
-                        standardized_products.append(smi)
-
-                    if len(set(standardized_products).difference(triggered[key])) == 0:
-                        observed.add(key)
-                    else:
-                        pass
-
-        ds = None
-
-        for i, comp in enumerate(compounds):
-            # Features
-            feat = FormatConverter.maccs(comp.smiles)
-            trig = []
-            obs = []
-
-            for rule in applicable_rules:
-                key = f"{rule.uuid} + {comp.uuid}"
-
-                # Check triggered
-                if key in triggered:
-                    trig.append(1)
-                else:
-                    trig.append(0)
-
-                # Check obs
-                if key in observed:
-                    obs.append(1)
-                elif key not in triggered:
-                    obs.append(None)
-                else:
-                    obs.append(0)
-
-            if ds is None:
-                header = (
-                    ["structure_id"]
-                    + [f"feature_{i}" for i, _ in enumerate(feat)]
-                    + [f"trig_{r.uuid}" for r in applicable_rules]
-                    + [f"obs_{r.uuid}" for r in applicable_rules]
-                )
-                ds = Dataset(header, len(applicable_rules))
-
-            ds.add_row([str(comp.uuid)] + feat + trig + obs)
-
-        return ds
-
-    def X(self, exclude_id_col=True, na_replacement=0):
-        res = self.__getitem__(
-            (slice(None), slice(1 if exclude_id_col else 0, len(self.columns) - self.num_labels))
-        )
-        if na_replacement is not None:
-            res = [[x if x is not None else na_replacement for x in row] for row in res]
-        return res
-
-    def trig(self, na_replacement=0):
-        res = self.__getitem__((slice(None), slice(self._triggered[0], self._triggered[1])))
-        if na_replacement is not None:
-            res = [[x if x is not None else na_replacement for x in row] for row in res]
-        return res
-
-    def y(self, na_replacement=0):
-        res = self.__getitem__((slice(None), slice(len(self.columns) - self.num_labels, None)))
-        if na_replacement is not None:
-            res = [[x if x is not None else na_replacement for x in row] for row in res]
-        return res
-
-    def __getitem__(self, key):
-        if not isinstance(key, tuple):
-            raise TypeError("Dataset must be indexed with dataset[rows, columns]")
-
-        row_key, col_key = key
-
-        # Normalize rows
-        if isinstance(row_key, int):
-            rows = [self.data[row_key]]
-        else:
-            rows = self.data[row_key]
-
-        # Normalize columns
-        if isinstance(col_key, int):
-            res = [row[col_key] for row in rows]
-        else:
-            res = [
-                [row[i] for i in range(*col_key.indices(len(row)))]
-                if isinstance(col_key, slice)
-                else [row[i] for i in col_key]
-                for row in rows
-            ]
-
-        return res
-
-    def save(self, path: "Path"):
-        import pickle
-
-        with open(path, "wb") as fh:
-            pickle.dump(self, fh)
-
-    @staticmethod
-    def load(path: "Path") -> "Dataset":
-        import pickle
-
-        return pickle.load(open(path, "rb"))
+    def add_probs(self, probs):
+        col_names = [f"prob_{self.columns[r_id].split('_')[-1]}" for r_id in self._observed]
+        self.df = self.df.with_columns(*[pl.Series(name, probs[:, j]) for j, name in enumerate(col_names)])
+        self.has_probs = True
 
     def to_arff(self, path: "Path"):
         arff = f"@relation 'enviPy-dataset: -C {self.num_labels}'\n"
@@ -304,7 +350,7 @@ class Dataset:
                 arff += f"@attribute {c} {{0,1}}\n"
 
         arff += "\n@data\n"
-        for d in self.data:
+        for d in self:
             ys = ",".join([str(v if v is not None else "?") for v in d[-self.num_labels :]])
             xs = ",".join([str(v if v is not None else "?") for v in d[: self.num_features]])
             arff += f"{ys},{xs}\n"
@@ -313,10 +359,40 @@ class Dataset:
             fh.write(arff)
             fh.flush()
 
-    def __repr__(self):
-        return (
-            f"<Dataset #rows={len(self.data)} #cols={len(self.columns)} #labels={self.num_labels}>"
-        )
+
+class EnviFormerDataset(Dataset):
+    def __init__(self, columns=None, data=None):
+        super().__init__(columns, data)
+
+    def X(self):
+        """Return the educts"""
+        return self["educts"]
+
+    def y(self):
+        """Return the products"""
+        return self["products"]
+
+    @staticmethod
+    def generate_dataset(reactions, *args, **kwargs):
+        # Standardise reactions for the training data
+        stereo = kwargs.get("stereo", False)
+        rows = []
+        for reaction in reactions:
+            e = ".".join(
+                [
+                    FormatConverter.standardize(smile.smiles, remove_stereo=not stereo)
+                    for smile in reaction.educts.all()
+                ]
+            )
+            p = ".".join(
+                [
+                    FormatConverter.standardize(smile.smiles, remove_stereo=not stereo)
+                    for smile in reaction.products.all()
+                ]
+            )
+            rows.append([e, p])
+        ds = EnviFormerDataset(["educts", "products"], rows)
+        return ds
 
 
 class SparseLabelECC(BaseEstimator, ClassifierMixin):
@@ -498,7 +574,7 @@ class EnsembleClassifierChain:
             self.classifiers = []
 
         if self.num_labels is None:
-            self.num_labels = len(Y[0])
+            self.num_labels = Y.shape[1]
 
         for p in range(self.num_chains):
             logger.debug(f"{datetime.now()} fitting {p + 1}/{self.num_chains}")
@@ -529,7 +605,7 @@ class RelativeReasoning:
 
     def fit(self, X, Y):
         n_instances = len(Y)
-        n_attributes = len(Y[0])
+        n_attributes = Y.shape[1]
 
         for i in range(n_attributes):
             for j in range(n_attributes):
@@ -541,8 +617,8 @@ class RelativeReasoning:
                 countboth = 0
 
                 for k in range(n_instances):
-                    vi = Y[k][i]
-                    vj = Y[k][j]
+                    vi = Y[k, i]
+                    vj = Y[k, j]
 
                     if vi is None or vj is None:
                         continue
@@ -598,7 +674,7 @@ class ApplicabilityDomainPCA(PCA):
         self.min_vals = None
         self.max_vals = None
 
-    def build(self, train_dataset: "Dataset"):
+    def build(self, train_dataset: "RuleBasedDataset"):
         # transform
         X_scaled = self.scaler.fit_transform(train_dataset.X())
         # fit pca
@@ -612,7 +688,7 @@ class ApplicabilityDomainPCA(PCA):
         instances_pca = self.transform(instances_scaled)
         return instances_pca
 
-    def is_applicable(self, classify_instances: "Dataset"):
+    def is_applicable(self, classify_instances: "RuleBasedDataset"):
         instances_pca = self.__transform(classify_instances.X())
 
         is_applicable = []

uv.lock

@@ -1,6 +1,10 @@
 version = 1
-revision = 3
+revision = 2
 requires-python = ">=3.12"
+resolution-markers = [
+    "sys_platform == 'linux' or sys_platform == 'win32'",
+    "sys_platform != 'linux' and sys_platform != 'win32'",
+]
 
 [[package]]
 name = "aiohappyeyeballs"
@@ -176,6 +180,19 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/c9/af/0dcccc7fdcdf170f9a1585e5e96b6fb0ba1749ef6be8c89a6202284759bd/celery-5.5.3-py3-none-any.whl", hash = "sha256:0b5761a07057acee94694464ca482416b959568904c9dfa41ce8413a7d65d525", size = 438775, upload-time = "2025-06-01T11:08:09.94Z" },
 ]
 
+[[package]]
+name = "celery-stubs"
+version = "0.1.3"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "mypy" },
+    { name = "typing-extensions" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/98/14/b853ada8706a3a301396566b6dd405d1cbb24bff756236a12a01dbe766a4/celery-stubs-0.1.3.tar.gz", hash = "sha256:0fb5345820f8a2bd14e6ffcbef2d10181e12e40f8369f551d7acc99d8d514919", size = 46583, upload-time = "2023-02-10T02:20:11.837Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/1c/7a/4ab2347d13f1f59d10a7337feb9beb002664119f286036785284c6bec150/celery_stubs-0.1.3-py3-none-any.whl", hash = "sha256:dfb9ad27614a8af028b2055bb4a4ae99ca5e9a8d871428a506646d62153218d7", size = 89085, upload-time = "2023-02-10T02:20:09.409Z" },
+]
+
 [[package]]
 name = "certifi"
 version = "2025.10.5"
@@ -525,13 +542,14 @@ wheels = [
 [[package]]
 name = "enviformer"
 version = "0.1.0"
-source = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.2#3f28f60cfa1df814cf7559303b5130933efa40ae" }
+source = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.4#7094be5767748fd63d4a84a5d71f06cf02ba07f3" }
 dependencies = [
     { name = "joblib" },
     { name = "lightning" },
     { name = "pytorch-lightning" },
     { name = "scikit-learn" },
-    { name = "torch" },
+    { name = "torch", version = "2.8.0", source = { registry = "https://pypi.org/simple" }, marker = "sys_platform != 'linux' and sys_platform != 'win32'" },
+    { name = "torch", version = "2.8.0+cu128", source = { registry = "https://download.pytorch.org/whl/cu128" }, marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
 ]
 
 [[package]]
@@ -546,7 +564,6 @@ dependencies = [
     { name = "django-ninja" },
     { name = "django-oauth-toolkit" },
     { name = "django-polymorphic" },
-    { name = "django-stubs" },
     { name = "enviformer" },
     { name = "envipy-additional-information" },
     { name = "envipy-ambit" },
@@ -554,6 +571,8 @@ dependencies = [
     { name = "epam-indigo" },
     { name = "gunicorn" },
     { name = "networkx" },
+    { name = "nh3" },
+    { name = "polars" },
     { name = "psycopg2-binary" },
     { name = "python-dotenv" },
     { name = "rdkit" },
@@ -566,6 +585,8 @@ dependencies = [
 
 [package.optional-dependencies]
 dev = [
+    { name = "celery-stubs" },
+    { name = "django-stubs" },
     { name = "poethepoet" },
     { name = "pre-commit" },
     { name = "ruff" },
@@ -577,22 +598,25 @@ ms-login = [
 [package.metadata]
 requires-dist = [
     { name = "celery", specifier = ">=5.5.2" },
+    { name = "celery-stubs", marker = "extra == 'dev'", specifier = "==0.1.3" },
     { name = "django", specifier = ">=5.2.1" },
     { name = "django-extensions", specifier = ">=4.1" },
     { name = "django-model-utils", specifier = ">=5.0.0" },
     { name = "django-ninja", specifier = ">=1.4.1" },
     { name = "django-oauth-toolkit", specifier = ">=3.0.1" },
     { name = "django-polymorphic", specifier = ">=4.1.0" },
-    { name = "django-stubs", specifier = ">=5.2.4" },
-    { name = "enviformer", git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.2" },
-    { name = "envipy-additional-information", git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.4" },
+    { name = "django-stubs", marker = "extra == 'dev'", specifier = ">=5.2.4" },
+    { name = "enviformer", git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.4" },
+    { name = "envipy-additional-information", git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.7" },
     { name = "envipy-ambit", git = "ssh://git@git.envipath.com/enviPath/enviPy-ambit.git" },
     { name = "envipy-plugins", git = "ssh://git@git.envipath.com/enviPath/enviPy-plugins.git?rev=v0.1.0" },
     { name = "epam-indigo", specifier = ">=1.30.1" },
     { name = "gunicorn", specifier = ">=23.0.0" },
     { name = "msal", marker = "extra == 'ms-login'", specifier = ">=1.33.0" },
     { name = "networkx", specifier = ">=3.4.2" },
+    { name = "nh3", specifier = "==0.3.2" },
     { name = "poethepoet", marker = "extra == 'dev'", specifier = ">=0.37.0" },
+    { name = "polars", specifier = "==1.35.1" },
     { name = "pre-commit", marker = "extra == 'dev'", specifier = ">=4.3.0" },
     { name = "psycopg2-binary", specifier = ">=2.9.10" },
     { name = "python-dotenv", specifier = ">=1.1.0" },
@@ -608,8 +632,8 @@ provides-extras = ["ms-login", "dev"]
 
 [[package]]
 name = "envipy-additional-information"
-version = "0.1.0"
-source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.4#4da604090bf7cf1f3f552d69485472dbc623030a" }
+version = "0.1.7"
+source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.7#d02a5d5e6a931e6565ea86127813acf7e4b33a30" }
 dependencies = [
     { name = "pydantic" },
 ]
@@ -865,7 +889,8 @@ dependencies = [
     { name = "packaging" },
     { name = "pytorch-lightning" },
     { name = "pyyaml" },
-    { name = "torch" },
+    { name = "torch", version = "2.8.0", source = { registry = "https://pypi.org/simple" }, marker = "sys_platform != 'linux' and sys_platform != 'win32'" },
+    { name = "torch", version = "2.8.0+cu128", source = { registry = "https://download.pytorch.org/whl/cu128" }, marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
     { name = "torchmetrics" },
     { name = "tqdm" },
     { name = "typing-extensions" },
@@ -1074,6 +1099,47 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/b7/da/7d22601b625e241d4f23ef1ebff8acfc60da633c9e7e7922e24d10f592b3/multidict-6.7.0-py3-none-any.whl", hash = "sha256:394fc5c42a333c9ffc3e421a4c85e08580d990e08b99f6bf35b4132114c5dcb3", size = 12317, upload-time = "2025-10-06T14:52:29.272Z" },
 ]
 
+[[package]]
+name = "mypy"
+version = "1.18.2"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "mypy-extensions" },
+    { name = "pathspec" },
+    { name = "typing-extensions" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/c0/77/8f0d0001ffad290cef2f7f216f96c814866248a0b92a722365ed54648e7e/mypy-1.18.2.tar.gz", hash = "sha256:06a398102a5f203d7477b2923dda3634c36727fa5c237d8f859ef90c42a9924b", size = 3448846, upload-time = "2025-09-19T00:11:10.519Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/07/06/dfdd2bc60c66611dd8335f463818514733bc763e4760dee289dcc33df709/mypy-1.18.2-cp312-cp312-macosx_10_13_x86_64.whl", hash = "sha256:33eca32dd124b29400c31d7cf784e795b050ace0e1f91b8dc035672725617e34", size = 12908273, upload-time = "2025-09-19T00:10:58.321Z" },
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