wip

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#371

Dockerfile

@@ -36,8 +36,8 @@ RUN --mount=type=ssh \
 
 # Now copy source and do a final sync to install the project itself
 # Ensure .dockerignore is reasonable
-COPY bayer bayer
 COPY biotransformer biotransformer
+COPY bayer bayer
 COPY bridge bridge
 COPY envipath envipath
 COPY epapi epapi

envipath/urls.py

@@ -41,9 +41,7 @@ if s.MS_ENTRA_ENABLED:
     urlpatterns.append(path(f"{PATH_PREFIX}", include("epauth.urls")))
 
 if s.TENANT != "public":
-    urlpatterns.append(
-        path(f"{PATH_PREFIX}", include(f"{s.TENANT}.urls"))
-    )
+    urlpatterns.append(path(f"{PATH_PREFIX}", include(f"{s.TENANT}.urls")))
 
 # Custom error handlers
 handler400 = "epdb.views.handler400"

epauth/views.py

@@ -4,8 +4,7 @@ from django.contrib.auth import get_user_model
 from django.contrib.auth import login
 from django.shortcuts import redirect
 
-from epdb.logic import UserManager, GroupManager
-from epdb.models import Group
+from epdb.logic import UserManager
 
 
 def get_msal_app_with_cache(request):
@@ -22,7 +21,7 @@ def get_msal_app_with_cache(request):
         client_id=s.MS_ENTRA_CLIENT_ID,
         client_credential=s.MS_ENTRA_CLIENT_SECRET,
         authority=s.MS_ENTRA_AUTHORITY,
-        token_cache=cache
+        token_cache=cache,
     )
 
     return msal_app, cache
@@ -59,9 +58,12 @@ def entra_callback(request):
 
     claims = result["id_token_claims"]
 
-    user_name = claims["name"]
-    user_email = claims.get("emailaddress", claims["email"])
-    user_oid = claims["oid"]
+    user_name = claims.get("name")
+    user_email = claims.get("emailaddress", claims.get("email"))
+    user_oid = claims.get("oid")
+
+    if not all([user_name, user_email, user_oid]):
+        raise ValueError("Missing required claims in ID token")
 
     # Get implementing class
     User = get_user_model()
@@ -82,8 +84,7 @@ def entra_callback(request):
     # Ensure groups exists in eP
     for id, name in s.ENTRA_SECRET_GROUPS.items():
         if not Group.objects.filter(uuid=id).exists():
-            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ",
-                                          uuid=id)
+            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ", uuid=id)
         else:
             g = Group.objects.get(uuid=id)
         # Ensure its secret
@@ -92,8 +93,7 @@ def entra_callback(request):
 
     for id, name in s.ENTRA_GROUPS.items():
         if not Group.objects.filter(uuid=id).exists():
-            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ",
-                                          uuid=id)
+            g = GroupManager.create_group(User.objects.get(username="admin"), name, f"Synced Entra Group {name} ", uuid=id)
         else:
             g = Group.objects.get(uuid=id)
 
@@ -142,10 +142,7 @@ def get_access_token_from_request(request, scopes=None):
         return None
 
     # Try to acquire token silently from cache
-    result = msal_app.acquire_token_silent(
-        scopes=scopes,
-        account=user_account
-    )
+    result = msal_app.acquire_token_silent(scopes=scopes, account=user_account)
 
     # Save cache changes back to session
     if cache.has_state_changed:

epdb/logic.py

@@ -95,8 +95,8 @@ class EPDBURLParser:
 
     def contains_package_url(self):
         return (
-                bool(self.MODEL_PATTERNS["epdb.Package"].findall(self.url))
-                and not self.is_package_url()
+            bool(self.MODEL_PATTERNS["epdb.Package"].findall(self.url))
+            and not self.is_package_url()
         )
 
     def is_user_url(self) -> bool:
@@ -188,7 +188,7 @@ class UserManager(object):
     @staticmethod
     @transaction.atomic
     def create_user(
-            username, email, password, set_setting=True, add_to_group=True, *args, **kwargs
+        username, email, password, set_setting=True, add_to_group=True, *args, **kwargs
     ):
         # Clean for potential XSS
         clean_username = nh3.clean(username).strip()
@@ -346,7 +346,9 @@ class PackageManager(object):
 
     @staticmethod
     def readable(user, package):
-        return PackageManager.has_package_permission(user, package, "read")
+        return (
+            PackageManager.has_package_permission(user, package, "read") | package.reviewed is True
+        )
 
     @staticmethod
     def writable(user, package):
@@ -376,13 +378,13 @@ class PackageManager(object):
         valid_perms = perms.get(permission)
 
         if (
-                UserPackagePermission.objects.filter(
-                    package=package, user=user, permission__in=valid_perms
-                ).exists()
-                or GroupPackagePermission.objects.filter(
-            package=package, group__in=groups, permission__in=valid_perms
-        ).exists()
-                or user.is_superuser
+            UserPackagePermission.objects.filter(
+                package=package, user=user, permission__in=valid_perms
+            ).exists()
+            or GroupPackagePermission.objects.filter(
+                package=package, group__in=groups, permission__in=valid_perms
+            ).exists()
+            or user.is_superuser
         ):
             return True
 
@@ -560,7 +562,7 @@ class PackageManager(object):
     @staticmethod
     @transaction.atomic
     def update_permissions(
-            caller: User, package: Package, grantee: Union[User, Group], new_perm: Optional[str]
+        caller: User, package: Package, grantee: Union[User, Group], new_perm: Optional[str]
     ):
         caller_perm = None
         if not caller.is_superuser:
@@ -603,7 +605,7 @@ class PackageManager(object):
     @staticmethod
     @transaction.atomic
     def import_legacy_package(
-            data: dict, owner: User, keep_ids=False, add_import_timestamp=True, trust_reviewed=False
+        data: dict, owner: User, keep_ids=False, add_import_timestamp=True, trust_reviewed=False
     ):
         from collections import defaultdict
         from datetime import datetime
@@ -683,7 +685,7 @@ class PackageManager(object):
             # Check if parent exists and park this Scenario to convert it later into an
             # AdditionalInformation object
             for ex in scenario.get("additionalInformationCollection", {}).get(
-                    "additionalInformation", []
+                "additionalInformation", []
             ):
                 if ex["name"] == "referringscenario":
                     postponed_scens[ex["data"]].append(scenario)
@@ -706,7 +708,7 @@ class PackageManager(object):
             mapping[scenario["id"]] = scen.uuid
 
             for ex in scenario.get("additionalInformationCollection", {}).get(
-                    "additionalInformation", []
+                "additionalInformation", []
             ):
                 name = ex["name"]
                 addinf_data = ex["data"]
@@ -975,7 +977,7 @@ class PackageManager(object):
         for parent, children in postponed_scens.items():
             for child in children:
                 for ex in child.get("additionalInformationCollection", {}).get(
-                        "additionalInformation", []
+                    "additionalInformation", []
                 ):
                     child_id = child["id"]
                     name = ex["name"]
@@ -1116,11 +1118,11 @@ class PackageManager(object):
     @staticmethod
     @transaction.atomic
     def import_package(
-            data: Dict[str, Any],
-            owner: User,
-            preserve_uuids=False,
-            add_import_timestamp=True,
-            trust_reviewed=False,
+        data: Dict[str, Any],
+        owner: User,
+        preserve_uuids=False,
+        add_import_timestamp=True,
+        trust_reviewed=False,
     ) -> Package:
         importer = PackageImporter(data, preserve_uuids, add_import_timestamp, trust_reviewed)
         imported_package = importer.do_import()
@@ -1135,7 +1137,7 @@ class PackageManager(object):
 
     @staticmethod
     def export_package(
-            package: Package, include_models: bool = False, include_external_identifiers: bool = True
+        package: Package, include_models: bool = False, include_external_identifiers: bool = True
     ) -> Dict[str, Any]:
         return PackageExporter(package).do_export()
 
@@ -1162,10 +1164,10 @@ class SettingManager(object):
         s = Setting.objects.get(uuid=setting_id)
 
         if (
-                s.global_default
-                or s.public
-                or user.is_superuser
-                or UserSettingPermission.objects.filter(user=user, setting=s).exists()
+            s.global_default
+            or s.public
+            or user.is_superuser
+            or UserSettingPermission.objects.filter(user=user, setting=s).exists()
         ):
             return s
 
@@ -1175,24 +1177,24 @@ class SettingManager(object):
     def get_all_settings(user):
         sp = UserSettingPermission.objects.filter(user=user).values("setting")
         return (
-                Setting.objects.filter(id__in=sp)
-                | Setting.objects.filter(public=True)
-                | Setting.objects.filter(global_default=True)
+            Setting.objects.filter(id__in=sp)
+            | Setting.objects.filter(public=True)
+            | Setting.objects.filter(global_default=True)
         ).distinct()
 
     @staticmethod
     @transaction.atomic
     def create_setting(
-            user: User,
-            name: str = None,
-            description: str = None,
-            max_nodes: int = None,
-            max_depth: int = None,
-            rule_packages: List[Package] | None = None,
-            model: EPModel = None,
-            model_threshold: float = None,
-            expansion_scheme: ExpansionSchemeChoice = ExpansionSchemeChoice.BFS,
-            property_models: List["PropertyPluginModel"] | None = None,
+        user: User,
+        name: str = None,
+        description: str = None,
+        max_nodes: int = None,
+        max_depth: int = None,
+        rule_packages: List[Package] | None = None,
+        model: EPModel = None,
+        model_threshold: float = None,
+        expansion_scheme: ExpansionSchemeChoice = ExpansionSchemeChoice.BFS,
+        property_models: List["PropertyPluginModel"] | None = None,
     ):
         new_s = Setting()
 
@@ -1271,8 +1273,8 @@ class SearchManager(object):
         pathway_qs = Pathway.objects.filter(
             Q(package__in=packages)
             & (
-                    Q(edge__edge_label__educts__inchikey=searchterm)
-                    | Q(edge__edge_label__products__inchikey=searchterm)
+                Q(edge__edge_label__educts__inchikey=searchterm)
+                | Q(edge__edge_label__products__inchikey=searchterm)
             )
         ).distinct()
 
@@ -1310,8 +1312,8 @@ class SearchManager(object):
         pathway_qs = Pathway.objects.filter(
             Q(package__in=packages)
             & (
-                    Q(edge__edge_label__educts__smiles=searchterm)
-                    | Q(edge__edge_label__products__smiles=searchterm)
+                Q(edge__edge_label__educts__smiles=searchterm)
+                | Q(edge__edge_label__products__smiles=searchterm)
             )
         ).distinct()
 
@@ -1347,15 +1349,15 @@ class SearchManager(object):
         reactions_qs = Reaction.objects.filter(
             Q(package__in=packages)
             & (
-                    Q(educts__inchikey__startswith=inchi_front)
-                    | Q(products__inchikey__startswith=inchi_front)
+                Q(educts__inchikey__startswith=inchi_front)
+                | Q(products__inchikey__startswith=inchi_front)
             )
         ).distinct()
         pathway_qs = Pathway.objects.filter(
             Q(package__in=packages)
             & (
-                    Q(edge__edge_label__educts__inchikey__startswith=inchi_front)
-                    | Q(edge__edge_label__products__inchikey__startswith=inchi_front)
+                Q(edge__edge_label__educts__inchikey__startswith=inchi_front)
+                | Q(edge__edge_label__products__inchikey__startswith=inchi_front)
             )
         ).distinct()
 
@@ -1393,8 +1395,8 @@ class SearchManager(object):
         pathway_qs = Pathway.objects.filter(
             Q(package__in=packages)
             & (
-                    Q(edge__edge_label__educts__canonical_smiles=searchterm)
-                    | Q(edge__edge_label__products__canonical_smiles=searchterm)
+                Q(edge__edge_label__educts__canonical_smiles=searchterm)
+                | Q(edge__edge_label__products__canonical_smiles=searchterm)
             )
         ).distinct()
 
@@ -1469,11 +1471,11 @@ class SNode(object):
 
 class SEdge(object):
     def __init__(
-            self,
-            educts: Union[SNode, List[SNode]],
-            products: Union[SNode | List[SNode]],
-            rule: Optional["Rule"] = None,
-            probability: Optional[float] = None,
+        self,
+        educts: Union[SNode, List[SNode]],
+        products: Union[SNode | List[SNode]],
+        rule: Optional["Rule"] = None,
+        probability: Optional[float] = None,
     ):
         if not isinstance(educts, list):
             educts = [educts]
@@ -1505,11 +1507,11 @@ class SEdge(object):
             return False
 
         if (
-                self.rule is not None
-                and other.rule is None
-                or self.rule is None
-                and other.rule is not None
-                or self.rule != other.rule
+            self.rule is not None
+            and other.rule is None
+            or self.rule is None
+            and other.rule is not None
+            or self.rule != other.rule
         ):
             return False
 
@@ -1517,8 +1519,8 @@ class SEdge(object):
             return False
 
         for n1, n2 in zip(
-                sorted(self.educts, key=lambda x: x.smiles),
-                sorted(other.educts, key=lambda x: x.smiles),
+            sorted(self.educts, key=lambda x: x.smiles),
+            sorted(other.educts, key=lambda x: x.smiles),
         ):
             if n1.smiles != n2.smiles:
                 return False
@@ -1527,8 +1529,8 @@ class SEdge(object):
             return False
 
         for n1, n2 in zip(
-                sorted(self.products, key=lambda x: x.smiles),
-                sorted(other.products, key=lambda x: x.smiles),
+            sorted(self.products, key=lambda x: x.smiles),
+            sorted(other.products, key=lambda x: x.smiles),
         ):
             if n1.smiles != n2.smiles:
                 return False
@@ -1541,10 +1543,10 @@ class SEdge(object):
 
 class SPathway(object):
     def __init__(
-            self,
-            root_nodes: Optional[Union[str, SNode, List[str | SNode]]] = None,
-            persist: Optional["Pathway"] = None,
-            prediction_setting: Optional[Setting] = None,
+        self,
+        root_nodes: Optional[Union[str, SNode, List[str | SNode]]] = None,
+        persist: Optional["Pathway"] = None,
+        prediction_setting: Optional[Setting] = None,
     ):
         self.root_nodes = []
 
@@ -1689,9 +1691,9 @@ class SPathway(object):
             # We don't have any substrate, but technically we have at least one rule that triggered.
             # If our substrate is a root node a.k.a. depth == 0 store that info in SPathway
             if (
-                    len(expansion_result["transformations"]) == 0
-                    and expansion_result["rule_triggered"]
-                    and sub.depth == 0
+                len(expansion_result["transformations"]) == 0
+                and expansion_result["rule_triggered"]
+                and sub.depth == 0
             ):
                 self.empty_due_to_threshold = True
 
@@ -1798,8 +1800,8 @@ class SPathway(object):
                         for prod in edge.products:
                             # Either is a new product or a product and we found a path with a higher prob
                             if (
-                                    prod not in node_probs
-                                    or current_prob * edge.probability > node_probs[prod]
+                                prod not in node_probs
+                                or current_prob * edge.probability > node_probs[prod]
                             ):
                                 node_probs[prod] = current_prob * edge.probability
 

epdb/migrations/0023_alter_compoundstructure_options_and_more.py

@@ -1,55 +1,54 @@
-# Generated by Django 6.0.3 on 2026-04-17 21:22
+# Generated by Django 6.0.3 on 2026-04-21 11:43
 
 from django.db import migrations, models
 
 
 class Migration(migrations.Migration):
-
     dependencies = [
-        ('epdb', '0022_alter_classifierpluginmodel_data_packages_and_more'),
+        ("epdb", "0022_alter_classifierpluginmodel_data_packages_and_more"),
     ]
 
     operations = [
         migrations.AlterModelOptions(
-            name='compoundstructure',
+            name="compoundstructure",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='epmodel',
+            name="epmodel",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='parallelrule',
+            name="parallelrule",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='rule',
+            name="rule",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='sequentialrule',
+            name="sequentialrule",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='simpleambitrule',
+            name="simpleambitrule",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='simplerdkitrule',
+            name="simplerdkitrule",
             options={},
         ),
         migrations.AlterModelOptions(
-            name='simplerule',
+            name="simplerule",
             options={},
         ),
         migrations.AddField(
-            model_name='compoundstructure',
-            name='molfile',
-            field=models.TextField(blank=True, null=True, verbose_name='Molfile'),
+            model_name="compoundstructure",
+            name="molfile",
+            field=models.TextField(blank=True, null=True, verbose_name="Molfile"),
         ),
         migrations.AddField(
-            model_name='group',
-            name='secret',
-            field=models.BooleanField(default=False, verbose_name='Secret Group'),
+            model_name="group",
+            name="secret",
+            field=models.BooleanField(default=False, verbose_name="Secret Group"),
         ),
     ]

epdb/models.py

@@ -2226,7 +2226,9 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
             if isinstance(ai.get(), PropertyPrediction):
                 predicted_properties[ai.get().__class__.__name__].append(ai.data)
 
-        extra_structure_data = self.default_node_label.d3_json()
+        # If we have Subclasses of a CompoundStructure we can overwrite keys (e.g. images)
+        # by overwriting keys
+        structure_data = self.default_node_label.d3_json()
 
         res = {
             "depth": self.depth,
@@ -2237,7 +2239,7 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
             "image_svg": IndigoUtils.mol_to_svg(
                 self.default_node_label.smiles, width=40, height=40
             ),
-
+            "image_type": "svg",
             "name": self.get_name(),
             "smiles": self.default_node_label.smiles,
             "scenarios": [{"name": s.get_name(), "url": s.url} for s in self.scenarios.all()],
@@ -2250,9 +2252,9 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
             "predicted_properties": predicted_properties,
             "is_engineered_intermediate": self.kv.get("is_engineered_intermediate", False),
             "timeseries": self.get_timeseries_data(),
+            **structure_data,
         }
 
-        res.update(**extra_structure_data)
         return res
 
     @staticmethod

static/js/pw.js

@@ -637,14 +637,7 @@ function draw(pathway, elem) {
     node.filter(d => !d.pseudo).each(function (d, i) {
         const g = d3.select(this);
 
-        if (d.is_pes) {
-            g.append("svg:image")
-              .attr("xlink:href", d.image)
-              .attr("width", 40)
-              .attr("height", 40)
-              .attr("x", -20)
-              .attr("y", -20);
-        } else {
+        if (d.image_type === "svg") {
             // Parse the SVG string
             const parser = new DOMParser();
             const svgDoc = parser.parseFromString(d.image_svg, "image/svg+xml");
@@ -662,7 +655,7 @@ function draw(pathway, elem) {
                 const XLINK_NS = "http://www.w3.org/1999/xlink";
                 // Update <use> elements that reference this old ID
                 const uses = Array.from(svgElem.querySelectorAll("use")).filter(
-                  u => u.getAttributeNS(XLINK_NS, "href") === `#${oldId}`
+                    u => u.getAttributeNS(XLINK_NS, "href") === `#${oldId}`
                 );
 
                 uses.forEach(u => {
@@ -679,10 +672,19 @@ function draw(pathway, elem) {
             const scale = (nodeRadius * 2) / Math.max(svgWidth, svgHeight);
 
             g.select("svg")
-              .attr("width", svgWidth * scale)
-              .attr("height", svgHeight * scale)
-              .attr("x", -svgWidth * scale / 2)
-              .attr("y", -svgHeight * scale / 2);
+                .attr("width", svgWidth * scale)
+                .attr("height", svgHeight * scale)
+                .attr("x", -svgWidth * scale / 2)
+                .attr("y", -svgHeight * scale / 2);
+        } else {
+            // We have a image type different than svg
+            // include it via img url
+            g.append("svg:image")
+                .attr("xlink:href", d.image)
+                .attr("width", 40)
+                .attr("height", 40)
+                .attr("x", -20)
+                .attr("y", -20);
         }
 
     });

templates/actions/objects/pathway.html

@@ -1,3 +1,5 @@
+{% load envipytags %}
+
 {% if meta.can_edit %}
   <li>
     <a
@@ -23,6 +25,11 @@
       <i class="glyphicon glyphicon-plus"></i> Add Reaction</a
     >
   </li>
+  {% epdb_slot_templates "epdb.actions.objects.pathway.add" as action_button_templates %}
+
+  {% for tpl in action_button_templates %}
+    {% include tpl %}
+  {% endfor %}
   <li role="separator" class="divider"></li>
 {% endif %}
 <li>

templates/objects/compound.html

@@ -83,8 +83,8 @@
       <div class="collapse-content">{{ compound.description }}</div>
     </div>
 
+    <!-- Extension Slot for Viz -->
     {% epdb_slot_templates "epdb.objects.compound.viz" as viz_templates %}
-
     {% for tpl in viz_templates %}
       {% include tpl %}
     {% endfor %}

templates/objects/compound_structure.html

@@ -51,8 +51,8 @@
       </div>
     </div>
 
+    <!-- Extension Slot for Viz -->
     {% epdb_slot_templates "epdb.objects.compound_structure.viz" as viz_templates %}
-
     {% for tpl in viz_templates %}
       {% include tpl %}
     {% endfor %}

templates/objects/pathway.html

@@ -1,5 +1,7 @@
 {% extends "framework_modern.html" %}
 {% load static %}
+{% load envipytags %}
+
 {% block content %}
   <script src="https://d3js.org/d3.v7.min.js"></script>
   <style>
@@ -77,6 +79,10 @@
     {% include "modals/objects/add_pathway_node_modal.html" %}
     {% include "modals/objects/add_pathway_pes_node_modal.html" %}
     {% include "modals/objects/add_pathway_edge_modal.html" %}
+    {% epdb_slot_templates "epdb.modals.objects.pathway.add" as add_templates %}
+    {% for tpl in add_templates %}
+      {% include tpl %}
+    {% endfor %}
     {% include "modals/objects/download_pathway_csv_modal.html" %}
     {% include "modals/objects/download_pathway_image_modal.html" %}
     {% include "modals/objects/identify_missing_rules_modal.html" %}

utilities/chem.py

@@ -182,11 +182,9 @@ class FormatConverter(object):
 
         drawer = rdMolDraw2D.MolDraw2DCairo(*mol_size)
         opts = drawer.drawOptions()
-
         opts.clearBackground = False
         drawer.DrawMolecule(mol)
         drawer.FinishDrawing()
-
         return drawer.GetDrawingText()
 
     @staticmethod

uv.lock

@@ -17,7 +17,7 @@ wheels = [
 
 [[package]]
 name = "aiohttp"
-version = "3.13.3"
+version = "3.13.5"
 source = { registry = "https://pypi.org/simple" }
 dependencies = [
     { name = "aiohappyeyeballs" },
@@ -28,76 +28,76 @@ dependencies = [
     { name = "propcache" },
     { name = "yarl" },
 ]
-sdist = { url = "https://files.pythonhosted.org/packages/50/42/32cf8e7704ceb4481406eb87161349abb46a57fee3f008ba9cb610968646/aiohttp-3.13.3.tar.gz", hash = "sha256:a949eee43d3782f2daae4f4a2819b2cb9b0c5d3b7f7a927067cc84dafdbb9f88", size = 7844556, upload-time = "2026-01-03T17:33:05.204Z" }
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 [[package]]
@@ -894,7 +894,7 @@ provides-extras = ["ms-login", "dev", "pepper-plugin"]
 [[package]]
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 [package.optional-dependencies]