[Feature] Generate Compounds by Molfile (#423)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#423

epapi/tests/v1/test_api_permissions.py

@@ -117,25 +117,28 @@ class APIPermissionTestBase(TestCase):
 
         # Create test compounds in each package
         cls.reviewed_compound = Compound.create(
-            cls.reviewed_package, "C", "Reviewed Compound", "Test compound"
+            cls.reviewed_package, "C", name="Reviewed Compound", description="Test compound"
         )
         cls.owned_compound = Compound.create(
-            cls.unreviewed_package_owned, "CC", "Owned Compound", "Test compound"
+            cls.unreviewed_package_owned, "CC", name="Owned Compound", description="Test compound"
         )
         cls.read_compound = Compound.create(
-            cls.unreviewed_package_read, "CCC", "Read Compound", "Test compound"
+            cls.unreviewed_package_read, "CCC", name="Read Compound", description="Test compound"
         )
         cls.write_compound = Compound.create(
-            cls.unreviewed_package_write, "CCCC", "Write Compound", "Test compound"
+            cls.unreviewed_package_write, "CCCC", name="Write Compound", description="Test compound"
         )
         cls.all_compound = Compound.create(
-            cls.unreviewed_package_all, "CCCCC", "All Compound", "Test compound"
+            cls.unreviewed_package_all, "CCCCC", name="All Compound", description="Test compound"
         )
         cls.no_access_compound = Compound.create(
-            cls.unreviewed_package_no_access, "CCCCCC", "No Access Compound", "Test compound"
+            cls.unreviewed_package_no_access,
+            "CCCCCC",
+            name="No Access Compound",
+            description="Test compound",
         )
         cls.group_compound = Compound.create(
-            cls.group_package, "CCCCCCC", "Group Compound", "Test compound"
+            cls.group_package, "CCCCCCC", name="Group Compound", description="Test compound"
         )
 
 

epapi/tests/v1/test_contract_get_entities.py

@@ -294,8 +294,8 @@ class CompoundPaginationAPITest(BaseTestAPIGetPaginated, TestCase):
         return Compound.create(
             package,
             smiles,
-            f"Reviewed Compound {idx:03d}",
+            name=f"Reviewed Compound {idx:03d}",
-            "Compound for pagination tests",
+            description="Compound for pagination tests",
         )
 
     @classmethod
@@ -305,8 +305,8 @@ class CompoundPaginationAPITest(BaseTestAPIGetPaginated, TestCase):
         return Compound.create(
             package,
             smiles,
-            f"Draft Compound {idx:03d}",
+            name=f"Draft Compound {idx:03d}",
-            "Compound for pagination tests",
+            description="Compound for pagination tests",
         )
 
 

epdb/exceptions.py

@@ -0,0 +1,6 @@
+class InvalidSMILESException(Exception):
+    pass
+
+
+class InvalidMolfileException(Exception):
+    pass

epdb/legacy_api.py

@@ -791,6 +791,7 @@ def get_package_compound_structure(request, package_uuid, compound_uuid, structu
 
 class CreateCompound(Schema):
     compoundSmiles: str
+    compoundMolFile: str | None = None
     compoundName: str | None = None
     compoundDescription: str | None = None
     inchi: str | None = None
@@ -804,9 +805,13 @@ def create_package_compound(
 ):
     try:
         p = get_package_for_write(request.user, package_uuid)
-        # inchi is not used atm
         c = Compound.create(
-            p, c.compoundSmiles, c.compoundName, c.compoundDescription, inchi=c.inchi
+            p,
+            c.compoundSmiles,
+            molfile=c.compoundMolFile,
+            name=c.compoundName,
+            description=c.compoundDescription,
+            inchi=c.inchi,
         )
         return redirect(c.url)
     except ValueError as e:
@@ -1610,13 +1615,13 @@ class PathwayNode(Schema):
     dt50s: List[Dict[str, str]] = Field([], alias="dt50s")
     engineeredIntermediate: bool = Field(None, alias="engineered_intermediate")
     id: str = Field(None, alias="url")
-    idcomp: str = Field(None, alias="default_node_label.url")
+    idcomp: str = Field(None, alias="node_label_id")
-    idreact: str = Field(None, alias="default_node_label.url")
+    idreact: str = Field(None, alias="node_label_id")
     image: str = Field(None, alias="image")
     imageSize: int = Field(None, alias="image_size")
     name: str = Field(None, alias="name")
     proposed: List[Dict[str, str]] = Field([], alias="proposed_intermediate")
-    smiles: str = Field(None, alias="default_node_label.smiles")
+    smiles: str = Field(None, alias="smiles")
     pseudo: bool = Field(False, alias="pseudo")
 
     @staticmethod
@@ -1899,6 +1904,7 @@ def get_package_pathway_node(request, package_uuid, pathway_uuid, node_uuid):
 
 class CreateNode(Schema):
     nodeAsSmiles: str
+    nodeAsMolFile: str | None = None
     nodeName: str | None = None
     nodeReason: str | None = None
     nodeDepth: str | None = None
@@ -1918,7 +1924,14 @@ def add_pathway_node(request, package_uuid, pathway_uuid, n: Form[CreateNode]):
         else:
             node_depth = -1
 
-        n = Node.create(pw, n.nodeAsSmiles, node_depth, n.nodeName, n.nodeReason)
+        n = Node.create(
+            pw,
+            n.nodeAsSmiles,
+            node_depth,
+            molfile=n.nodeAsMolFile,
+            name=n.nodeName,
+            description=n.nodeReason,
+        )
 
         return redirect(n.url)
     except ValueError:

epdb/management/commands/bootstrap.py

@@ -99,11 +99,15 @@ class Command(BaseCommand):
                 new_license.image_link = f"https://licensebuttons.net/l/{cc_string}/4.0/88x31.png"
                 new_license.save()
 
-    def import_package(self, data, owner):
+    def import_package(self, data, owner, all_envipath_user_group):
-        return PackageManager.import_legacy_package(
+        p = PackageManager.import_legacy_package(
             data, owner, keep_ids=True, add_import_timestamp=False, trust_reviewed=True
         )
 
+        PackageManager.grant_read(owner, p, all_envipath_user_group)
+
+        return p
+
     def create_default_setting(self, owner, packages):
         s = SettingManager.create_setting(
             owner,
@@ -198,7 +202,7 @@ class Command(BaseCommand):
                     s.BASE_DIR / "fixtures" / "packages" / "2025-07-18" / p, encoding="utf-8"
                 ).read()
             )
-            imported_package = self.import_package(package_data, admin)
+            imported_package = self.import_package(package_data, admin, g)
             mapping[p.replace(".json", "")] = imported_package
 
         setting = self.create_default_setting(admin, [mapping["EAWAG-BBD"]])

epdb/migrations/0027_alter_compound_aliases_and_more.py

@@ -0,0 +1,150 @@
+# Generated by Django 6.0.3 on 2026-07-01 20:59
+
+import django.contrib.postgres.fields
+import django.db.models.deletion
+from django.db import migrations, models
+
+
+class Migration(migrations.Migration):
+    dependencies = [
+        ("epdb", "0026_auto_20260602_1718"),
+    ]
+
+    operations = [
+        migrations.AlterField(
+            model_name="compound",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="compound",
+            name="default_structure",
+            field=models.ForeignKey(
+                null=True,
+                on_delete=django.db.models.deletion.SET_NULL,
+                related_name="compound_default_structure",
+                to="epdb.compoundstructure",
+                verbose_name="Default Structure",
+            ),
+        ),
+        migrations.AlterField(
+            model_name="compound",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="compoundstructure",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="compoundstructure",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="edge",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="edge",
+            name="edge_label",
+            field=models.ForeignKey(
+                null=True,
+                on_delete=django.db.models.deletion.CASCADE,
+                to="epdb.reaction",
+                verbose_name="Edge label",
+            ),
+        ),
+        migrations.AlterField(
+            model_name="edge",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="node",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="node",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="pathway",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="pathway",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="reaction",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="reaction",
+            name="medline_references",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(),
+                blank=True,
+                null=True,
+                verbose_name="Medline References",
+            ),
+        ),
+        migrations.AlterField(
+            model_name="reaction",
+            name="rules",
+            field=models.ManyToManyField(
+                blank=True, related_name="reaction_rule", to="epdb.rule", verbose_name="Rule"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="reaction",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="rule",
+            name="aliases",
+            field=django.contrib.postgres.fields.ArrayField(
+                base_field=models.TextField(), blank=True, default=list, verbose_name="Aliases"
+            ),
+        ),
+        migrations.AlterField(
+            model_name="rule",
+            name="scenarios",
+            field=models.ManyToManyField(
+                blank=True, to="epdb.scenario", verbose_name="Attached Scenarios"
+            ),
+        ),
+    ]

epdb/models.py

@@ -31,6 +31,10 @@ from sklearn.model_selection import ShuffleSplit
 
 from bridge.contracts import Property
 from bridge.dto import RunResult, PropertyPrediction
+from epdb.exceptions import (
+    InvalidMolfileException,
+    InvalidSMILESException,
+)
 from utilities.chem import FormatConverter, IndigoUtils, PredictionResult, ProductSet
 from utilities.ml import (
     ApplicabilityDomainPCA,
@@ -631,7 +635,7 @@ class EnviPathModel(TimeStampedModel):
 
 class AliasMixin(models.Model):
     aliases = ArrayField(
-        models.TextField(blank=False, null=False), verbose_name="Aliases", default=list
+        models.TextField(blank=False, null=False), verbose_name="Aliases", default=list, blank=True
     )
 
     @transaction.atomic
@@ -654,7 +658,9 @@ class AliasMixin(models.Model):
 
 
 class ScenarioMixin(models.Model):
-    scenarios = models.ManyToManyField("epdb.Scenario", verbose_name="Attached Scenarios")
+    scenarios = models.ManyToManyField(
+        "epdb.Scenario", verbose_name="Attached Scenarios", blank=True
+    )
 
     @transaction.atomic
     def set_scenarios(self, scenarios: List["Scenario"]):
@@ -780,12 +786,19 @@ class Compound(
         "CompoundStructure",
         verbose_name="Default Structure",
         related_name="compound_default_structure",
-        on_delete=models.CASCADE,
+        on_delete=models.SET_NULL,
         null=True,
     )
 
     external_identifiers = GenericRelation("ExternalIdentifier")
 
+    def get_structure_by_smiles(self, smiles: str) -> "CompoundStructure":
+        for struct in self.structures.all():
+            if struct.smiles == smiles:
+                return struct
+
+        raise ValueError(f"No structure with SMILES {smiles} found for {self.get_name()}")
+
     @property
     def structures(self) -> QuerySet:
         return CompoundStructure.objects.filter(compound=self)
@@ -854,16 +867,32 @@ class Compound(
     @staticmethod
     @transaction.atomic
     def create(
-        package: "Package", smiles: str, name: str = None, description: str = None, *args, **kwargs
+        package: "Package",
+        smiles: str,
+        molfile: str | None = None,
+        name: str | None = None,
+        description: str | None = None,
+        *args,
+        **kwargs,
     ) -> "Compound":
+        # Molfile has precendence over SMILES
+        if molfile is not None and molfile.strip() != "":
+            mol = FormatConverter.from_molfile(molfile)
+
+            if mol is None:
+                raise InvalidMolfileException("Given molfile is invalid")
+            else:
+                # Overwrite SMILES from molfile
+                smiles = FormatConverter.to_smiles(mol)
+
         if smiles is None or smiles.strip() == "":
-            raise ValueError("SMILES is required")
+            raise InvalidSMILESException("SMILES is required")
 
         smiles = smiles.strip()
 
         parsed = FormatConverter.from_smiles(smiles)
         if parsed is None:
-            raise ValueError("Given SMILES is invalid")
+            raise InvalidSMILESException("Given SMILES is invalid")
 
         standardized_smiles = FormatConverter.standardize(smiles, remove_stereo=True)
 
@@ -875,11 +904,16 @@ class Compound(
         if CompoundStructure.objects.filter(
             smiles=standardized_smiles, compound__package=package
         ).exists():
-            # TODO should we add a structure?
+            found_c = CompoundStructure.objects.get(
-            return CompoundStructure.objects.get(
                 smiles=standardized_smiles, compound__package=package
             ).compound
 
+            # As a direct match wasn't found add a new structure
+            # TODO return newly created structure
+            _ = found_c.add_structure(smiles, molfile=molfile, name=name, description=description)
+
+            return found_c
+
         # Generate Compound
         c = Compound()
         c.package = package
@@ -911,7 +945,12 @@ class Compound(
             )
 
         cs = CompoundStructure.create(
-            c, smiles, name=name, description=description, normalized_structure=is_standardized
+            c,
+            smiles,
+            molfile=molfile,
+            name=name,
+            description=description,
+            normalized_structure=is_standardized,
         )
 
         c.default_structure = cs
@@ -924,11 +963,22 @@ class Compound(
         self,
         smiles: str,
         name: str = None,
+        molfile: str = None,
         description: str = None,
         default_structure: bool = False,
         *args,
         **kwargs,
     ) -> "CompoundStructure":
+        # Molfile has precendence over SMILES
+        if molfile is not None and molfile.strip() != "":
+            mol = FormatConverter.from_molfile(molfile)
+
+            if mol is None:
+                raise InvalidMolfileException("Given molfile is invalid")
+            else:
+                # Overwrite SMILES from molfile
+                smiles = FormatConverter.to_smiles(mol)
+
         if smiles is None or smiles == "":
             raise ValueError("SMILES is required")
 
@@ -948,16 +998,28 @@ class Compound(
             )
 
         if is_standardized:
-            CompoundStructure.objects.get(smiles__in=smiles, compound__package=self.package)
+            CompoundStructure.objects.get(smiles=smiles, compound__package=self.package)
 
         # Check if we find a direct match for a given SMILES and/or its standardized SMILES
-        if CompoundStructure.objects.filter(
+        if CompoundStructure.objects.filter(smiles=smiles, compound__package=self.package).exists():
-            smiles__in=smiles, compound__package=self.package
+            found_cs = CompoundStructure.objects.get(smiles=smiles, compound__package=self.package)
-        ).exists():
+
-            return CompoundStructure.objects.get(smiles__in=smiles, compound__package=self.package)
+            if found_cs.molfile is None and (molfile is not None and molfile.strip() != ""):
+                logger.info(
+                    f"Setting molfile for found CompoundStructure(uuid={found_cs.uuid}) as it was empty"
+                )
+                found_cs.molfile = molfile
+                found_cs.save()
+
+            return found_cs
 
         cs = CompoundStructure.create(
-            self, smiles, name=name, description=description, normalized_structure=is_standardized
+            self,
+            smiles,
+            name=name,
+            molfile=molfile,
+            description=description,
+            normalized_structure=is_standardized,
         )
 
         if default_structure:
@@ -1138,10 +1200,35 @@ class CompoundStructure(
     @staticmethod
     @transaction.atomic
     def create(
-        compound: Compound, smiles: str, name: str = None, description: str = None, *args, **kwargs
+        compound: Compound,
+        smiles: str,
+        molfile: str = None,
+        name: str = None,
+        description: str = None,
+        *args,
+        **kwargs,
     ):
+        # Molfile has precendence over SMILES
+        if molfile is not None and molfile.strip() != "":
+            mol = FormatConverter.from_molfile(molfile)
+
+            if mol is None:
+                raise InvalidMolfileException("Given molfile is invalid")
+            else:
+                # Overwrite SMILES from molfile
+                smiles = FormatConverter.to_smiles(mol)
+
         if CompoundStructure.objects.filter(compound=compound, smiles=smiles).exists():
-            return CompoundStructure.objects.get(compound=compound, smiles=smiles)
+            found_cs = CompoundStructure.objects.get(smiles=smiles, compound=compound)
+
+            if found_cs.molfile is None and (molfile is not None and molfile.strip() != ""):
+                logger.info(
+                    f"Setting molfile for found CompoundStructure(uuid={found_cs.uuid}) as it was empty"
+                )
+                found_cs.molfile = molfile
+                found_cs.save()
+
+            return found_cs
 
         if compound.pk is None:
             raise ValueError("Unpersisted Compound! Persist compound first!")
@@ -1174,6 +1261,8 @@ class CompoundStructure(
 
     @property
     def as_svg(self, width: int = 800, height: int = 400):
+        if self.molfile is not None and self.molfile.strip() != "":
+            return IndigoUtils.mol_to_svg(self.molfile, width=width, height=height)
         return IndigoUtils.mol_to_svg(self.smiles, width=width, height=height)
 
     @property
@@ -1610,10 +1699,15 @@ class Reaction(
     products = models.ManyToManyField(
         "epdb.CompoundStructure", verbose_name="Products", related_name="reaction_products"
     )
-    rules = models.ManyToManyField("epdb.Rule", verbose_name="Rule", related_name="reaction_rule")
+    rules = models.ManyToManyField(
+        "epdb.Rule", verbose_name="Rule", related_name="reaction_rule", blank=True
+    )
     multi_step = models.BooleanField(verbose_name="Multistep Reaction")
     medline_references = ArrayField(
-        models.TextField(blank=False, null=False), null=True, verbose_name="Medline References"
+        models.TextField(blank=False, null=False),
+        null=True,
+        verbose_name="Medline References",
+        blank=True,
     )
 
     external_identifiers = GenericRelation("ExternalIdentifier")
@@ -1630,7 +1724,7 @@ class Reaction(
         educts: Union[List[str], List[CompoundStructure]] = None,
         products: Union[List[str], List[CompoundStructure]] = None,
         rules: Union[Rule | List[Rule]] = None,
-        multi_step: bool = True,
+        multi_step: bool = False,
     ):
         _educts = []
         _products = []
@@ -2164,11 +2258,12 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMix
     def add_node(
         self,
         smiles: str,
-        name: Optional[str] = None,
+        molfile: str | None = None,
-        description: Optional[str] = None,
+        name: str | None = None,
-        depth: Optional[int] = -1,
+        description: str | None = None,
+        depth: int = -1,
     ):
-        return Node.create(self, smiles, depth, name=name, description=description)
+        return Node.create(self, smiles, depth, molfile=molfile, name=name, description=description)
 
     @transaction.atomic
     def add_edge(
@@ -2197,7 +2292,25 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMix
         depth_map[0] = list()
         processed = set()
 
-        for n in self.root_nodes:
+        data_driven_root_nodes = (
+            self.node_set.all()
+            .annotate(prod_cnt=Count("edge_products"), educt_cnt=Count("edge_educts"))
+            .filter(prod_cnt=0, educt_cnt__gt=0)
+            .distinct()
+        )
+
+        # Eval QuerySet
+        root_nodes_by_depth = list(self.root_nodes)
+
+        data_driven_root_nodes.update(depth=0)
+        root_nodes = [n for n in data_driven_root_nodes]
+
+        for n in root_nodes_by_depth:
+            if n not in root_nodes:
+                if len(n.edge_products.all()) == 0:
+                    root_nodes.append(n)
+
+        for n in root_nodes:
             depth_map[0].append(n)
 
         # At most depth len(nodes) is possible
@@ -2277,7 +2390,12 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
             "node_label_id": self.default_node_label.url,
             "image": f"{self.url}?image=svg",
             "image_svg": IndigoUtils.mol_to_svg(
-                self.default_node_label.smiles, width=40, height=40
+                self.default_node_label.molfile
+                if self.default_node_label.molfile is not None
+                and self.default_node_label.molfile.strip()
+                else self.default_node_label.smiles,
+                width=40,
+                height=40,
             ),
             "image_type": "svg",
             "name": self.get_name(),
@@ -2303,34 +2421,54 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin, AdditionalInformationMixin)
         pathway: "Pathway",
         smiles: str,
         depth: int,
-        name: Optional[str] = None,
+        molfile: str | None = None,
-        description: Optional[str] = None,
+        name: str | None = None,
+        description: str | None = None,
     ):
+        # Molfile has precendence over SMILES
+        if molfile is not None and molfile.strip() != "":
+            mol = FormatConverter.from_molfile(molfile)
+
+            if mol is None:
+                raise InvalidMolfileException("Given molfile is invalid")
+            else:
+                # Overwrite SMILES from molfile
+                smiles = FormatConverter.to_smiles(mol)
+
         stereo_removed = False
         if pathway.predicted and FormatConverter.has_stereo(smiles):
             smiles = FormatConverter.standardize(smiles, remove_stereo=True)
             stereo_removed = True
 
-        c = Compound.create(pathway.package, smiles, name=name, description=description)
+        c = Compound.create(
+            pathway.package, smiles, molfile=molfile, name=name, description=description
+        )
 
-        if Node.objects.filter(pathway=pathway, default_node_label=c.default_structure).exists():
+        structure = c.get_structure_by_smiles(smiles)
-            return Node.objects.get(pathway=pathway, default_node_label=c.default_structure)
+
+        if Node.objects.filter(pathway=pathway, default_node_label=structure).exists():
+            return Node.objects.get(pathway=pathway, default_node_label=structure)
 
         n = Node()
         n.stereo_removed = stereo_removed
         n.pathway = pathway
         n.depth = depth
 
-        n.default_node_label = c.default_structure
+        n.default_node_label = structure
         n.save()
 
-        n.node_labels.add(c.default_structure)
+        n.node_labels.add(structure)
         n.save()
 
         return n
 
     @property
     def as_svg(self):
+        if (
+            self.default_node_label.molfile is not None
+            and self.default_node_label.molfile.strip() != ""
+        ):
+            return IndigoUtils.mol_to_svg(self.default_node_label.molfile)
         return IndigoUtils.mol_to_svg(self.default_node_label.smiles)
 
     def get_timeseries_data(self):

epdb/views.py

@@ -19,6 +19,7 @@ from sentry_sdk import capture_exception
 
 from utilities.chem import FormatConverter, IndigoUtils
 from utilities.decorators import package_permission_required
+from .exceptions import InvalidMolfileException, InvalidSMILESException
 
 from .logic import (
     EPDBURLParser,
@@ -754,6 +755,11 @@ def models(request):
             {"Model": s.SERVER_URL + "/model"},
         ]
 
+        context["entity_type"] = "model"
+        context["api_endpoint"] = f"{s.SERVER_PATH}/api/v1/models/"
+        context["per_page"] = s.API_PAGINATION_DEFAULT_PAGE_SIZE
+        context["list_title"] = "models"
+
         # Keep model_types for potential modal/action use
         context["model_types"] = {
             "ML Relative Reasoning": {
@@ -766,12 +772,16 @@ def models(request):
                 "requires_rule_packages": True,
                 "requires_data_packages": True,
             },
-            "EnviFormer": {
+        }
+
+        if s.ENVIFORMER_PRESENT:
+            context["model_types"]["EnviFormer"] = (
+                {
                     "type": "enviformer",
                     "requires_rule_packages": False,
                     "requires_data_packages": True,
                 },
-        }
+            )
 
         if s.FLAGS.get("PLUGINS", False):
             for k, v in s.CLASSIFIER_PLUGINS.items():
@@ -779,6 +789,9 @@ def models(request):
                     "type": k,
                     "requires_rule_packages": v.requires_rule_packages(),
                     "requires_data_packages": v.requires_data_packages(),
+                    "additional_parameters": v.Config.__name__.lower()
+                    if v.Config.__name__ != ""
+                    else None,
                 }
             for k, v in s.PROPERTY_PLUGINS.items():
                 context["model_types"][v.display()] = {
@@ -787,12 +800,6 @@ def models(request):
                     "requires_data_packages": v.requires_data_packages(),
                 }
 
-        # Context for paginated template
-        context["entity_type"] = "model"
-        context["api_endpoint"] = f"{s.SERVER_PATH}/api/v1/models/"
-        context["per_page"] = s.API_PAGINATION_DEFAULT_PAGE_SIZE
-        context["list_title"] = "models"
-
         return render(request, "collections/models_paginated.html", context)
 
     elif request.method == "POST":
@@ -906,11 +913,12 @@ def package_models(request, package_uuid):
                 "requires_rule_packages": True,
                 "requires_data_packages": True,
             },
-            "EnviFormer": {
+        }
+        if s.ENVIFORMER_PRESENT:
+            context["model_types"]["EnviFormer"] = {
                 "type": "enviformer",
                 "requires_rule_packages": False,
                 "requires_data_packages": True,
-            },
             }
 
         if s.FLAGS.get("PLUGINS", False):
@@ -1087,6 +1095,11 @@ def package_model(request, package_uuid, model_uuid):
                             }
                         )
 
+                        # Sort data by prob desc
+                        res["pred"] = sorted(
+                            res["pred"], key=lambda x: x["probability"], reverse=True
+                        )
+
                 return JsonResponse(res, safe=False)
 
             elif half_life:
@@ -1190,9 +1203,7 @@ def package(request, package_uuid):
     if request.method == "GET":
         if request.GET.get("export", False) == "true":
             filename = f"{current_package.get_name().replace(' ', '_')}_{current_package.uuid}.json"
-            pack_json = PackageManager.export_package(
+            pack_json = PackageManager.export_package(current_package)
-                current_package, include_models=False, include_external_identifiers=False
-            )
             response = JsonResponse(pack_json, content_type="application/json")
             response["Content-Disposition"] = f'attachment; filename="{filename}"'
 
@@ -1375,12 +1386,18 @@ 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_molfile = request.POST.get("compound-molfile")
         compound_description = request.POST.get("compound-description")
+
         try:
             c = Compound.create(
-                current_package, compound_smiles, compound_name, compound_description
+                current_package,
+                compound_smiles,
+                molfile=compound_molfile,
+                name=compound_name,
+                description=compound_description,
             )
-        except ValueError as e:
+        except (InvalidSMILESException, InvalidMolfileException) as e:
             raise BadRequest(str(e))
 
         return redirect(c.url)
@@ -1506,11 +1523,15 @@ 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_molfile = request.POST.get("structure-molfile")
         structure_description = request.POST.get("structure-description")
 
         try:
             cs = current_compound.add_structure(
-                structure_smiles, structure_name, structure_description
+                structure_smiles,
+                molfile=structure_molfile,
+                name=structure_name,
+                description=structure_description,
             )
         except ValueError:
             return error(
@@ -2328,7 +2349,16 @@ def package_pathway_nodes(request, package_uuid, pathway_uuid):
         node_description = request.POST.get("node-description")
 
         node_smiles = request.POST.get("node-smiles").strip()
-        current_pathway.add_node(node_smiles, name=node_name, description=node_description)
+        node_molfile = request.POST.get("node-molfile").strip()
+
+        try:
+            current_pathway.add_node(
+                node_smiles, molfile=node_molfile, name=node_name, description=node_description
+            )
+        except InvalidSMILESException:
+            return error(
+                request, "Node creation failed!", f"Given SMILES ({node_smiles}) is invalid"
+            )
 
         return redirect(current_pathway.url)
 

migration/views.py

@@ -81,6 +81,7 @@ def migration(request):
         "bt0416-4269",
         "bt0432-4254",
         "bt0337-4117",
+        "bt0322-3393",
     ]
 
     if request.method == "GET":

static/css/input.css

@@ -34,3 +34,8 @@
 }
 
 @import "./daisyui-theme.css";
+
+select.select[multiple] {
+  display: block;
+  white-space: normal;
+}

static/js/pw.js

@@ -1,5 +1,37 @@
 console.log("loaded pw.js")
 
+function findPaths(source_idx, links) {
+    const resultLinks = new Set();
+    const visited = new Set();
+    // Helper function for depth-first search
+    function dfs(current) {
+
+        if (visited.has(current)) {
+            return;
+        }
+
+        if (links.filter(link => link.target.id === current).length === 0) {
+            return;
+        }
+
+        visited.add(current);
+        links.forEach(link => {
+            if (
+                link.target.id === current &&
+                !visited.has(link.source.id) &&
+                link.source.id !== link.target.id // Avoid self-loops
+            ) {
+                resultLinks.add(link); // Add link to result
+                dfs(link.source.id);
+            }
+        });
+        visited.delete(current);
+    }
+    // Start DFS
+    dfs(source_idx);
+    return Array.from(resultLinks);
+}
+
 function predictFromNode(url) {
     fetch("", {
         method: "POST",
@@ -627,6 +659,34 @@ function draw(pathway, elem) {
             return d.multi_step ? 'url(#doublearrow)' : 'url(#arrow)';
         })
         .attr("fill", "none")
+        .on("click", function(event, d) {
+          const wasHighlighted = d3.select(this).classed("highlighted");
+	      d3.selectAll("path").classed("highlighted", false);
+          if (!wasHighlighted) {
+            const toHighlight = [];
+            toHighlight.push(d.el);
+
+            if (d.source.pseudo || d.target.pseudo) {
+              if (d.target.pseudo) {
+                d3.selectAll("path").each(e => {
+                  if (e !== undefined && e.source.id === d.target.id) {
+                    toHighlight.push(e.el);
+                  }
+                });
+              } else {
+                d3.selectAll("path").each(e => {
+                  if (e !== undefined && (e.target.id === d.source.id || e.source.id === d.source.id)) {
+                    toHighlight.push(e.el);
+                  }
+                });
+              }
+            }
+
+            for (const e of toHighlight) {
+              d3.select(e).classed("highlighted", true);
+            }
+          }
+        });
 
     // add element to links array
     link.each(function (d) {
@@ -643,10 +703,41 @@ function draw(pathway, elem) {
         .call(d3.drag()
             .on("start", dragstarted)
             .on("drag", dragged)
-            .on("end", dragended))
+            .on("end", dragended)
+        )
         .on("click", function (event, d) {
+          const wasHighlighted = d3.select(this).select("circle").classed("highlighted");
+          d3.selectAll('circle.highlighted').classed('highlighted', false);
+          d3.selectAll("path").classed("inedge", false);
+          d3.selectAll("path").classed("outedge", false);
+
+          if (!wasHighlighted) {
             d3.select(this).select("circle").classed("highlighted", !d3.select(this).select("circle").classed("highlighted"));
-        })
+            const inEdges = findPaths(d.id, links);
+            const outEdges = []
+            // Colorize out edges green
+            for (const l of links) {
+              if (l.source.id === d.id) {
+                outEdges.push(l);
+                if (l.target.pseudo) {
+                  for (const l2 of links) {
+                    if (l.target.id === l2.source.id) {
+                      outEdges.push(l2);
+                    }
+                  }
+                }
+              }
+            }
+
+            for (const e of inEdges) {
+              d3.select(e.el).classed("inedge", true);
+            }
+
+            for (const e of outEdges) {
+              d3.select(e.el).classed("outedge", true);
+            }
+          }
+        });
 
     // Kreise für die Knoten hinzufügen
     node.append("circle")
@@ -720,14 +811,14 @@ function draw(pathway, elem) {
 
 function serializeSVG(svgElement) {
 
-    svgElement.querySelectorAll("line.link").forEach(line => {
+    svgElement.querySelectorAll("path.link").forEach(line => {
         const style = getComputedStyle(line);
         line.setAttribute("stroke", style.stroke);
         line.setAttribute("stroke-width", style.strokeWidth);
         line.setAttribute("fill", style.fill);
     });
 
-    svgElement.querySelectorAll("line.link_no_arrow").forEach(line => {
+    svgElement.querySelectorAll("path.link_no_arrow").forEach(line => {
         const style = getComputedStyle(line);
         line.setAttribute("stroke", style.stroke);
         line.setAttribute("stroke-width", style.strokeWidth);

templates/actions/objects/pathway.html

@@ -22,7 +22,7 @@
   {% for tpl in action_button_templates %}
     {% include tpl %}
   {% endfor %}
-  <li role="separator" class="divider"></li>
+  <li role="separator" class="divider h-px"></li>
 {% endif %}
 <li>
   <a
@@ -74,7 +74,7 @@
       Rules</a
     >
   </li>
-  <li role="separator" class="divider"></li>
+  <li role="separator" class="divider h-px"></li>
   <li>
     <a
       class="button"
@@ -99,11 +99,16 @@
       <i class="glyphicon glyphicon-plus"></i> Set Aliases</a
     >
   </li>
-  <li role="separator" class="divider"></li>
+  <li role="separator" class="divider h-px"></li>
   <li>
     <a
       class="button"
-      onclick="document.getElementById('delete_pathway_node_modal').showModal(); return false;"
+      onclick="
+      const modal = document.getElementById('delete_pathway_node_modal');
+      modal.showModal();
+      window.dispatchEvent(new Event('modal-opened'));
+      return false;
+      "
     >
       <i class="glyphicon glyphicon-trash"></i> Delete Compound</a
     >
@@ -111,7 +116,12 @@
   <li>
     <a
       class="button"
-      onclick="document.getElementById('delete_pathway_edge_modal').showModal(); return false;"
+      onclick="
+      const modal = document.getElementById('delete_pathway_edge_modal');
+      modal.showModal();
+      window.dispatchEvent(new Event('modal-opened'));
+      return false;
+      "
     >
       <i class="glyphicon glyphicon-trash"></i> Delete Reaction</a
     >

templates/modals/objects/delete_pathway_edge_modal.html

@@ -4,6 +4,22 @@
   id="delete_pathway_edge_modal"
   class="modal"
   x-data="modalForm({ state: { selectedEdge: '', imageUrl: '' } })"
+  @modal-opened.window="
+   const links = d3.selectAll('path.highlighted');
+   if (!links.empty()) {
+        const el = links.node();
+        const selectElement = document.getElementById('delete_pathway_edge_edges');
+        console.log(el);
+        console.log(el.__data__);
+        for (let option of selectElement.options) {
+            if (option.value === el.__data__.url) {
+                option.selected = true;
+                break;
+            }
+        }
+        selectElement.dispatchEvent(new Event('change'));
+   }
+  "
   @close="reset()"
 >
   <div class="modal-box">

templates/modals/objects/delete_pathway_node_modal.html

@@ -4,6 +4,19 @@
   id="delete_pathway_node_modal"
   class="modal"
   x-data="modalForm({ state: { selectedNode: '', imageUrl: '' } })"
+  @modal-opened.window="
+   const el = d3.select('circle.highlighted').node();
+   if (el !== null) {
+    const selectElement = document.getElementById('delete_pathway_node_nodes');
+    for (let option of selectElement.options) {
+        if (option.value === el.__data__.url) {
+            option.selected = true;
+            break;
+        }
+    }
+    selectElement.dispatchEvent(new Event('change'));
+   }
+  "
   @close="reset()"
 >
   <div class="modal-box">

templates/objects/edge.html

@@ -92,7 +92,7 @@
         <div class="flex flex-wrap items-center justify-center gap-4">
           {% for educt in edge.start_nodes.all %}
             <a href="{{ educt.url }}" class="btn btn-outline btn-sm"
-              >{{ educt.name }}</a
+              >{{ educt.get_name }}</a
             >
           {% endfor %}
           <svg
@@ -112,7 +112,7 @@
           </svg>
           {% for product in edge.end_nodes.all %}
             <a href="{{ product.url }}" class="btn btn-outline btn-sm"
-              >{{ product.name }}</a
+              >{{ product.get_name }}</a
             >
           {% endfor %}
         </div>

templates/objects/group.html

@@ -56,7 +56,9 @@
         <ul class="menu bg-base-200 rounded-box">
           {% for um in group.user_member.all %}
             <li>
-              <a href="{{ um.url }}" class="hover:bg-base-300"
+              <a
+                href="{% if user.is_superuser %}{{ um.url }}{% else %}{{ "#" }}{% endif %}"
+                class="hover:bg-base-300"
                 >{{ um.username }}
                 {% if not um.is_active %}<i>(inactive)</i>{% endif %}</a
               >

templates/objects/node.html

@@ -1,4 +1,5 @@
 {% extends "framework_modern.html" %}
+{% load envipytags %}
 
 {% block content %}
 
@@ -54,6 +55,12 @@
       </div>
     </div>
 
+    {% epdb_slot_templates "epdb.objects.node.viz" as viz_templates %}
+
+    {% for tpl in viz_templates %}
+      {% include tpl %}
+    {% endfor %}
+
     <!-- Image Representation -->
     <div class="collapse-arrow bg-base-200 collapse">
       <input type="checkbox" checked />

templates/objects/pathway.html

@@ -72,6 +72,15 @@
       stroke: red;
       stroke-width: 3px;
     }
+
+    .inedge {
+      stroke: red;
+      stroke-width: 3px;
+    }
+    .outedge {
+      stroke: green;
+      stroke-width: 3px;
+    }
   </style>
   <script src="{% static 'js/pw.js' %}"></script>
 
@@ -106,7 +115,7 @@
     </div>
 
     <!-- Graphical Representation -->
-    <div class="collapse-arrow bg-base-200 collapse">
+    <div class="collapse-arrow bg-base-200 collapse overflow-y-auto">
       <input type="checkbox" checked />
       <div class="collapse-title text-xl font-medium">
         Graphical Representation
@@ -140,7 +149,7 @@
                 </div>
                 <ul
                   tabindex="0"
-                  class="dropdown-content menu bg-base-100 rounded-box z-50 w-52 p-2"
+                  class="dropdown-content menu bg-base-100 rounded-box z-50 w-96 p-2"
                 >
                   {% include "actions/objects/pathway.html" %}
                 </ul>

templates/predict_pathway.html

@@ -212,7 +212,13 @@
         e.preventDefault();
         const button = this;
         button.disabled = true;
+
+        // Set text depending on mode
+        if (document.getElementById("predict-submit-button").innerText === "Build") {
+          button.textContent = "Building...";
+        } else {
           button.textContent = "Predicting...";
+        }
 
         // Get SMILES from either input or Ketcher
         const smilesInput = document.getElementById("predict-smiles");

tests/test_compound_model.py

@@ -1,5 +1,7 @@
 from django.conf import settings as s
 from django.test import TestCase, override_settings
+
+from epdb.exceptions import InvalidSMILESException, InvalidMolfileException
 from epdb.logic import PackageManager
 from epdb.models import Compound, User, CompoundStructure
 
@@ -17,6 +19,10 @@ class CompoundTest(TestCase):
         cls.user = User.objects.get(username="anonymous")
         cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
 
+        # A valid V2000 molfile for 4-Nitrobenzoic acid (O=C(O)C1=CC=C([N+](=O)[O-])C=C1)
+        cls.VALID_MOLFILE = """\n  Mrv2211 01012500002D\n\n 12 12  0  0  0  0            999 V2000\n    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  1  1  0  0  0  0\n  2  7  1  0  0  0  0\n  7  8  2  0  0  0  0\n  7  9  1  0  0  0  0\n  5 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 10 12  2  0  0  0  0\nM  CHG  2  10   1  11  -1\nM  END\n"""
+        cls.INVALID_MOLFILE = "this is not a valid molfile"
+
     def test_smoke(self):
         c = Compound.create(
             self.package,
@@ -33,13 +39,13 @@ class CompoundTest(TestCase):
         self.assertEqual(c.description, "No Desc")
 
     def test_missing_smiles(self):
-        with self.assertRaises(ValueError):
+        with self.assertRaises(InvalidSMILESException):
             _ = Compound.create(self.package, smiles=None, name="Afoxolaner", description="No Desc")
 
-        with self.assertRaises(ValueError):
+        with self.assertRaises(InvalidSMILESException):
             _ = Compound.create(self.package, smiles="", name="Afoxolaner", description="No Desc")
 
-        with self.assertRaises(ValueError):
+        with self.assertRaises(InvalidSMILESException):
             _ = Compound.create(self.package, smiles="  ", name="Afoxolaner", description="No Desc")
 
     def test_smiles_are_trimmed(self):
@@ -96,7 +102,7 @@ class CompoundTest(TestCase):
         self.assertEqual(len(self.package.compounds), 1)
 
     def test_wrong_smiles(self):
-        with self.assertRaises(ValueError):
+        with self.assertRaises(InvalidSMILESException):
             _ = Compound.create(
                 self.package,
                 smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
@@ -188,3 +194,153 @@ class CompoundTest(TestCase):
 
         c1.set_default_structure(c2)
         self.assertNotEqual(default_structure, c2)
+
+    def test_create_structure_from_molfile(self):
+        c = Compound.create(
+            self.package,
+            smiles="PLACEHOLDER",
+            molfile=self.VALID_MOLFILE,
+            name="Molfile Compound",
+            description="Created from molfile",
+        )
+
+        cs = CompoundStructure.create(
+            compound=c,
+            smiles="PLACEHOLDER",
+            molfile=self.VALID_MOLFILE,
+            name="Molfile Structure",
+            description="Structure from molfile",
+        )
+
+        # The SMILES must have been derived from the molfile, not the placeholder
+        self.assertNotEqual(cs.smiles, "PLACEHOLDER")
+        self.assertIsNotNone(cs.smiles)
+        self.assertTrue(len(cs.smiles) > 0)
+
+    def test_create_structure_from_molfile_stores_molfile(self):
+        c = Compound.create(
+            self.package,
+            smiles="c1c(C(=O)O)ccc([N+]([O-])=O)c1",
+            name="Molfile Store Test",
+            description="No Desc",
+        )
+
+        cs = c.default_structure
+
+        # O=C(O)C1=CC=C([N+](=O)[O-])C=C1 will be overwritten with
+        # c1c(C(=O)O)ccc([N+]([O-])=O)c1 and molfile will be set
+        # on the existing structure
+        _ = CompoundStructure.create(
+            compound=c,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            molfile=self.VALID_MOLFILE,
+            name="Structure with Molfile",
+            description="No Desc",
+        )
+
+        # Fetch fresh from DB to confirm persistence
+        cs_db = CompoundStructure.objects.get(pk=cs.pk)
+        self.assertIsNotNone(cs_db.molfile)
+        self.assertNotEqual(cs_db.molfile.strip(), "")
+
+    def test_create_structure_from_invalid_molfile_raises(self):
+        c = Compound.create(
+            self.package,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Invalid Molfile Test",
+            description="No Desc",
+        )
+
+        with self.assertRaises(InvalidMolfileException):
+            CompoundStructure.create(
+                compound=c,
+                smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+                molfile=self.INVALID_MOLFILE,
+                name="Bad Structure",
+                description="No Desc",
+            )
+
+    def test_molfile_takes_precedence_over_smiles(self):
+        """When both molfile and smiles are supplied, molfile must win."""
+        c = Compound.create(
+            self.package,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Precedence Test",
+            description="No Desc",
+        )
+
+        cs = CompoundStructure.create(
+            compound=c,
+            smiles="C",  # intentionally wrong / different SMILES
+            molfile=self.VALID_MOLFILE,
+            name="Molfile Wins",
+            description="No Desc",
+        )
+
+        # SMILES should be derived from molfile, not the supplied "C"
+        self.assertNotEqual(cs.smiles, "C")
+
+    def test_empty_molfile_falls_back_to_smiles(self):
+        """An empty or whitespace-only molfile should be ignored and SMILES used instead."""
+        c = Compound.create(
+            self.package,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Empty Molfile Test",
+            description="No Desc",
+        )
+
+        cs = CompoundStructure.create(
+            compound=c,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            molfile="   ",  # whitespace only – should be ignored
+            name="Fallback to SMILES",
+            description="No Desc",
+        )
+
+        self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")
+
+    def test_none_molfile_falls_back_to_smiles(self):
+        """None as molfile should be ignored and SMILES used instead."""
+        c = Compound.create(
+            self.package,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="None Molfile Test",
+            description="No Desc",
+        )
+
+        cs = CompoundStructure.create(
+            compound=c,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            molfile=None,
+            name="Fallback None Molfile",
+            description="No Desc",
+        )
+
+        self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")
+
+    def test_molfile_deduplication(self):
+        """Creating a structure twice from the same molfile should return the existing object."""
+        c = Compound.create(
+            self.package,
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Molfile Dedup Test",
+            description="No Desc",
+        )
+
+        cs1 = CompoundStructure.create(
+            compound=c,
+            smiles="PLACEHOLDER",
+            molfile=self.VALID_MOLFILE,
+            name="Molfile Structure",
+            description="No Desc",
+        )
+
+        cs2 = CompoundStructure.create(
+            compound=c,
+            smiles="PLACEHOLDER",
+            molfile=self.VALID_MOLFILE,
+            name="Molfile Structure",
+            description="No Desc",
+        )
+
+        self.assertEqual(cs1.pk, cs2.pk)

tests/test_reaction_model.py

@@ -1,6 +1,7 @@
 from django.conf import settings as s
 from django.test import TestCase, override_settings
 
+from epdb.exceptions import InvalidSMILESException
 from epdb.logic import PackageManager
 from epdb.models import Compound, User, Reaction, Rule
 
@@ -163,7 +164,7 @@ class ReactionTest(TestCase):
         self.assertEqual(len(self.package.reactions), 1)
 
     def test_wrong_smiles(self):
-        with self.assertRaises(ValueError):
+        with self.assertRaises(InvalidSMILESException):
             _ = Reaction.create(
                 package=self.package,
                 name="Eawag BBD reaction r0001",

tests/views/test_compound_views.py

@@ -11,6 +11,9 @@ from epdb.models import Compound, Scenario, ExternalDatabase
 class CompoundViewTest(TestCase):
     fixtures = ["test_fixtures_incl_model.jsonl.gz"]
 
+    # A valid V2000 molfile for 4-Nitrobenzoic acid (O=C(O)C1=CC=C([N+](=O)[O-])C=C1)
+    VALID_MOLFILE = """\n  Mrv2211 01012500002D\n\n 12 12  0  0  0  0            999 V2000\n    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7145   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  1  1  0  0  0  0\n  2  7  1  0  0  0  0\n  7  8  2  0  0  0  0\n  7  9  1  0  0  0  0\n  5 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 10 12  2  0  0  0  0\nM  CHG  2  10   1  11  -1\nM  END\n"""
+
     @classmethod
     def setUpClass(cls):
         super(CompoundViewTest, cls).setUpClass()
@@ -396,3 +399,108 @@ class CompoundViewTest(TestCase):
 
         c = Compound.objects.get(url=compound_url)
         self.assertEqual(len(c.aliases), 0)
+
+    def test_create_compound_via_molfile(self):
+        """POSTing a valid molfile without a SMILES should create a compound successfully."""
+        response = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "4-Nitrobenzoic acid",
+                "compound-description": "Created from molfile",
+                "compound-molfile": self.VALID_MOLFILE,
+            },
+        )
+
+        self.assertEqual(response.status_code, 302)
+        compound_url = response.url
+
+        c = Compound.objects.get(url=compound_url)
+
+        self.assertEqual(c.name, "4-Nitrobenzoic acid")
+        self.assertEqual(c.description, "Created from molfile")
+        # SMILES should have been extracted from molfile, so it must be non-empty
+        self.assertIsNotNone(c.default_structure.smiles)
+        self.assertNotEqual(c.default_structure.smiles.strip(), "")
+
+    def test_create_compound_molfile_takes_precedence_over_smiles(self):
+        """When both molfile and SMILES are submitted, the molfile should win."""
+        response = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "4-Nitrobenzoic acid",
+                "compound-description": "Molfile precedence test",
+                "compound-smiles": "C",  # intentionally wrong/different
+                "compound-molfile": self.VALID_MOLFILE,
+            },
+        )
+
+        self.assertEqual(response.status_code, 302)
+        compound_url = response.url
+
+        c = Compound.objects.get(url=compound_url)
+
+        # The resulting SMILES must NOT be the dummy "C" supplied via compound-smiles
+        self.assertNotEqual(c.default_structure.smiles, "C")
+
+    def test_create_compound_via_invalid_molfile_returns_error(self):
+        """POSTing an invalid molfile should not create a compound and should return an error response."""
+        initial_count = self.user1_default_package.compounds.count()
+
+        response = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "Bad Molfile Compound",
+                "compound-description": "Should fail",
+                "compound-molfile": "this is not a molfile at all",
+            },
+        )
+
+        # The view should signal an error (non-2xx or a redirect to an error page, not 302 to a new compound)
+        self.assertNotEqual(response.status_code, 302)
+        # No new compound should have been created
+        self.assertEqual(self.user1_default_package.compounds.count(), initial_count)
+
+    def test_create_compound_via_empty_molfile_falls_back_to_smiles(self):
+        """Submitting an empty molfile with a valid SMILES should fall back to SMILES."""
+        response = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "Fallback SMILES Compound",
+                "compound-description": "Empty molfile fallback",
+                "compound-smiles": "C(CCl)Cl",
+                "compound-molfile": "   ",  # whitespace only
+            },
+        )
+
+        self.assertEqual(response.status_code, 302)
+        compound_url = response.url
+
+        c = Compound.objects.get(url=compound_url)
+        self.assertEqual(c.default_structure.smiles, "C(CCl)Cl")
+
+    def test_create_compound_via_molfile_deduplication(self):
+        """Submitting the same molfile twice should return the existing compound."""
+        response1 = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "4-Nitrobenzoic acid",
+                "compound-description": "Molfile dedup test",
+                "compound-molfile": self.VALID_MOLFILE,
+            },
+        )
+
+        self.assertEqual(response1.status_code, 302)
+        compound_url_1 = response1.url
+
+        response2 = self.client.post(
+            reverse("compounds"),
+            {
+                "compound-name": "4-Nitrobenzoic acid",
+                "compound-description": "Molfile dedup test",
+                "compound-molfile": self.VALID_MOLFILE,
+            },
+        )
+
+        self.assertEqual(response2.status_code, 302)
+        self.assertEqual(response2.url, compound_url_1)
+        self.assertEqual(self.user1_default_package.compounds.count(), 1)

tests/views/test_model_views.py

@@ -46,6 +46,14 @@ class ModelViewTest(TestCase):
         )
 
         expected = [
+            {
+                "products": [["CCN(CC)C(=O)C1=CC(C=O)=CC=C1"]],
+                "probability": 0.75,
+                "btrule": {
+                    "url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/2f2e0c39-e109-4836-959f-2bda2524f022",
+                    "name": "bt0001-3568",
+                },
+            },
             {
                 "products": [["O=C(O)C1=CC(CO)=CC=C1", "CCNCC"]],
                 "probability": 0.25,
@@ -62,14 +70,6 @@ class ModelViewTest(TestCase):
                     "name": "bt0243-4301",
                 },
             },
-            {
-                "products": [["CCN(CC)C(=O)C1=CC(C=O)=CC=C1"]],
-                "probability": 0.75,
-                "btrule": {
-                    "url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/2f2e0c39-e109-4836-959f-2bda2524f022",
-                    "name": "bt0001-3568",
-                },
-            },
         ]
 
         actual = response.json()["pred"]

utilities/misc.py

@@ -6,12 +6,15 @@ import logging
 import uuid
 from collections import defaultdict
 from datetime import datetime
-from typing import Any, Dict, List, TYPE_CHECKING
+from typing import Any, Dict, List, Optional, TYPE_CHECKING
 
 from django.conf import settings as s
 from django.db import transaction
+from ninja import Schema
+from pydantic import HttpUrl
 
 from epdb.models import (
+    AdditionalInformation,
     Compound,
     CompoundStructure,
     Edge,
@@ -28,7 +31,6 @@ from epdb.models import (
     Rule,
     RuleBasedRelativeReasoning,
     Scenario,
-    SequentialRule,
     Setting,
     SimpleAmbitRule,
     SimpleRDKitRule,
@@ -43,408 +45,235 @@ if TYPE_CHECKING:
     from epdb.logic import SPathway
 
 
-class PackageExporter:
+class LicenseExportSchema(Schema):
-    def __init__(
+    cc_string: str
-        self,
+    link: HttpUrl
-        package: Package,
+    image_link: HttpUrl
-        include_models: bool = False,
-        include_external_identifiers: bool = True,
-    ):
-        self._raw_package = package
-        self.include_modes = include_models
-        self.include_external_identifiers = include_external_identifiers
 
-    def do_export(self):
+
-        return PackageExporter._export_package_as_json(
+##############
-            self._raw_package, self.include_modes, self.include_external_identifiers
+# RefSchemas #
-        )
+##############
+class RefExportSchema(Schema):
+    uuid: str
+    url: str
 
     @staticmethod
-    def _export_package_as_json(
+    def resolve_uuid(obj):
-        package: Package, include_models: bool = False, include_external_identifiers: bool = True
+        value = obj.get("uuid") if isinstance(obj, dict) else obj.uuid
-    ) -> Dict[str, Any]:
+        return str(value)
+
+
+class RefCompoundExportSchema(RefExportSchema): ...
+
+
+class RefCompoundStructureExportSchema(RefExportSchema): ...
+
+
+class RefReactionExportSchema(RefExportSchema): ...
+
+
+class RefRuleExportSchema(RefExportSchema): ...
+
+
+class RefNodeExportSchema(RefExportSchema): ...
+
+
+class RefEdgeExportSchema(RefExportSchema): ...
+
+
+class RefPathwayExportSchema(RefExportSchema): ...
+
+
+class RefScenarioExportSchema(RefExportSchema): ...
+
+
+############
+# Compound #
+############
+class CompoundExportSchema(RefCompoundExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    default_structure: RefCompoundStructureExportSchema
+    structures: List["CompoundStructureExportSchema"]
+    scenarios: List[RefScenarioExportSchema]
+
+
+class CompoundStructureExportSchema(RefCompoundStructureExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    smiles: str
+    molfile: Optional[str]
+    normalized_structure: bool
+    scenarios: List[RefScenarioExportSchema]
+
+
+############
+# Reaction #
+############
+class ReactionExportSchema(RefReactionExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    educts: List[RefCompoundStructureExportSchema]
+    products: List[RefCompoundStructureExportSchema]
+    rules: List[RefRuleExportSchema]
+    multi_step: bool
+    medline_references: List[str] | None
+    scenarios: List[RefScenarioExportSchema]
+
+
+#########
+# Rules #
+#########
+class RuleExportSchema(RefRuleExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    smirks: str
+    reactant_filter_smarts: Optional[str]
+    product_filter_smarts: Optional[str]
+    scenarios: List[RefScenarioExportSchema]
+
+
+class ParallelRuleExportSchema(RefRuleExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    simple_rules: List[RefRuleExportSchema]
+    scenarios: List[RefScenarioExportSchema]
+
+
+###########################
+# Pathway / Nodes / Edges #
+###########################
+class NodeExportSchema(RefNodeExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    default_node_label: RefCompoundStructureExportSchema
+    node_labels: List[RefCompoundStructureExportSchema]
+    depth: int
+    stereo_removed: bool
+    scenarios: List[RefScenarioExportSchema]
+
+
+class EdgeExportSchema(RefEdgeExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    edge_label: RefReactionExportSchema
+    start_nodes: List[RefNodeExportSchema]
+    end_nodes: List[RefNodeExportSchema]
+    scenarios: List[RefScenarioExportSchema]
+
+
+class PathwayExportSchema(RefPathwayExportSchema):
+    name: str
+    description: str
+    aliases: List[str]
+    predicted: bool
+    nodes: List[NodeExportSchema]
+    edges: List[EdgeExportSchema]
+    scenarios: List[RefScenarioExportSchema]
+
+
+class ScenarioExportSchema(RefScenarioExportSchema):
+    name: str
+    description: str
+    scenario_date: str
+    scenario_type: str
+
+
+class AdditionalInformationExportSchema(RefExportSchema):
+    type: str
+    data: dict
+    scenario: RefScenarioExportSchema | None = None
+    attach_object: RefExportSchema | None = None
+
+    @staticmethod
+    def resolve_attach_object(obj):
+        if isinstance(obj, dict):
+            if obj.get("attach_object") is None:
+                return None
+            return RefExportSchema.model_validate(obj["attach_object"])
+        return obj.content_object
+
+
+###########
+# Package #
+###########
+class PackageExportSchema(Schema):
+    name: str
+    description: str
+    uuid: str
+    reviewed: bool
+    license: LicenseExportSchema | None
+    compounds: List[CompoundExportSchema]
+    reactions: List[ReactionExportSchema]
+    simple_rules: List[RuleExportSchema]
+    composite_rules: List[ParallelRuleExportSchema]
+    pathways: List[PathwayExportSchema]
+    scenarios: List[ScenarioExportSchema]
+    additional_information: List[AdditionalInformationExportSchema]
+
+    @staticmethod
+    def resolve_uuid(obj):
+        value = obj.get("uuid") if isinstance(obj, dict) else obj.uuid
+        return str(value)
+
+    @staticmethod
+    def resolve_simple_rules(obj):
+        if isinstance(obj, dict):
+            result = []
+            for r in obj.get("simple_rules", []):
+                result.append(RuleExportSchema.model_validate(r))
+            return result
+        return SimpleAmbitRule.objects.filter(package=obj)
+
+    @staticmethod
+    def resolve_composite_rules(obj):
+        if isinstance(obj, dict):
+            result = []
+            for r in obj.get("composite_rules", []):
+                result.append(ParallelRuleExportSchema.model_validate(r))
+            return result
+        return ParallelRule.objects.filter(package=obj)
+
+    @staticmethod
+    def resolve_additional_information(obj):
+        if isinstance(obj, dict):
+            result = []
+            for ai in obj.get("additional_information", []):
+                result.append(AdditionalInformationExportSchema.model_validate(ai))
+            return result
+        return AdditionalInformation.objects.filter(package=obj)
+
+
+class PackageExporter:
+    def __init__(self, package: Package):
+        self._raw_package = package
+
+    def do_export(self):
+        return PackageExporter._export_package_as_json(self._raw_package)
+
+    @staticmethod
+    def _export_package_as_json(package: Package) -> Dict[str, Any]:
         """
         Dumps a Package and all its related objects as JSON.
 
         Args:
             package: The Package instance to dump
-            include_models: Whether to include EPModel objects
-            include_external_identifiers: Whether to include external identifiers
 
         Returns:
             Dict containing the complete package data as JSON-serializable structure
         """
 
-        def serialize_base_object(
+        data = PackageExportSchema.from_orm(package)
-            obj, include_aliases: bool = True, include_scenarios: bool = True
-        ) -> Dict[str, Any]:
-            """Serialize common EnviPathModel fields"""
-            base_dict = {
-                "uuid": str(obj.uuid),
-                "name": obj.name,
-                "description": obj.description,
-                "url": obj.url,
-                "kv": obj.kv,
-            }
 
-            # Add aliases if the object has them
+        return data.model_dump(mode="json")
-            if include_aliases and hasattr(obj, "aliases"):
-                base_dict["aliases"] = obj.aliases
-
-            # Add scenarios if the object has them
-            if include_scenarios and hasattr(obj, "scenarios"):
-                base_dict["scenarios"] = [
-                    {"uuid": str(s.uuid), "url": s.url} for s in obj.scenarios.all()
-                ]
-
-            return base_dict
-
-        def serialize_external_identifiers(obj) -> List[Dict[str, Any]]:
-            """Serialize external identifiers for an object"""
-            if not include_external_identifiers or not hasattr(obj, "external_identifiers"):
-                return []
-
-            identifiers = []
-            for ext_id in obj.external_identifiers.all():
-                identifier_dict = {
-                    "uuid": str(ext_id.uuid),
-                    "database": {
-                        "uuid": str(ext_id.database.uuid),
-                        "name": ext_id.database.name,
-                        "base_url": ext_id.database.base_url,
-                    },
-                    "identifier_value": ext_id.identifier_value,
-                    "url": ext_id.url,
-                    "is_primary": ext_id.is_primary,
-                }
-                identifiers.append(identifier_dict)
-            return identifiers
-
-        # Start with the package itself
-        result = serialize_base_object(package, include_aliases=True, include_scenarios=True)
-        result["reviewed"] = package.reviewed
-
-        # # Add license information
-        # if package.license:
-        #     result['license'] = {
-        #         'uuid': str(package.license.uuid),
-        #         'name': package.license.name,
-        #         'link': package.license.link,
-        #         'image_link': package.license.image_link
-        #     }
-        # else:
-        #     result['license'] = None
-
-        # Initialize collections
-        result.update(
-            {
-                "compounds": [],
-                "structures": [],
-                "rules": {"simple_rules": [], "parallel_rules": [], "sequential_rules": []},
-                "reactions": [],
-                "pathways": [],
-                "nodes": [],
-                "edges": [],
-                "scenarios": [],
-                "models": [],
-            }
-        )
-
-        print(f"Exporting package: {package.name}")
-
-        # Export compounds
-        print("Exporting compounds...")
-        for compound in package.compounds.prefetch_related("default_structure").order_by("url"):
-            compound_dict = serialize_base_object(
-                compound, include_aliases=True, include_scenarios=True
-            )
-
-            if compound.default_structure:
-                compound_dict["default_structure"] = {
-                    "uuid": str(compound.default_structure.uuid),
-                    "url": compound.default_structure.url,
-                }
-            else:
-                compound_dict["default_structure"] = None
-
-            compound_dict["external_identifiers"] = serialize_external_identifiers(compound)
-            result["compounds"].append(compound_dict)
-
-        # Export compound structures
-        print("Exporting compound structures...")
-        compound_structures = (
-            CompoundStructure.objects.filter(compound__package=package)
-            .select_related("compound")
-            .order_by("url")
-        )
-
-        for structure in compound_structures:
-            structure_dict = serialize_base_object(
-                structure, include_aliases=True, include_scenarios=True
-            )
-            structure_dict.update(
-                {
-                    "compound": {
-                        "uuid": str(structure.compound.uuid),
-                        "url": structure.compound.url,
-                    },
-                    "smiles": structure.smiles,
-                    "canonical_smiles": structure.canonical_smiles,
-                    "inchikey": structure.inchikey,
-                    "normalized_structure": structure.normalized_structure,
-                    "external_identifiers": serialize_external_identifiers(structure),
-                }
-            )
-            result["structures"].append(structure_dict)
-
-        # Export rules
-        print("Exporting rules...")
-
-        # Simple rules (including SimpleAmbitRule and SimpleRDKitRule)
-        for rule in SimpleRule.objects.filter(package=package).order_by("url"):
-            rule_dict = serialize_base_object(rule, include_aliases=True, include_scenarios=True)
-
-            # Add specific fields for SimpleAmbitRule
-            if isinstance(rule, SimpleAmbitRule):
-                rule_dict.update(
-                    {
-                        "rule_type": "SimpleAmbitRule",
-                        "smirks": rule.smirks,
-                        "reactant_filter_smarts": rule.reactant_filter_smarts or "",
-                        "product_filter_smarts": rule.product_filter_smarts or "",
-                    }
-                )
-            elif isinstance(rule, SimpleRDKitRule):
-                rule_dict.update(
-                    {"rule_type": "SimpleRDKitRule", "reaction_smarts": rule.reaction_smarts}
-                )
-            else:
-                rule_dict["rule_type"] = "SimpleRule"
-
-            result["rules"]["simple_rules"].append(rule_dict)
-
-        # Parallel rules
-        for rule in (
-            ParallelRule.objects.filter(package=package)
-            .prefetch_related("simple_rules")
-            .order_by("url")
-        ):
-            rule_dict = serialize_base_object(rule, include_aliases=True, include_scenarios=True)
-            rule_dict["rule_type"] = "ParallelRule"
-            rule_dict["simple_rules"] = [
-                {"uuid": str(sr.uuid), "url": sr.url} for sr in rule.simple_rules.all()
-            ]
-            result["rules"]["parallel_rules"].append(rule_dict)
-
-        # Sequential rules
-        for rule in (
-            SequentialRule.objects.filter(package=package)
-            .prefetch_related("simple_rules")
-            .order_by("url")
-        ):
-            rule_dict = serialize_base_object(rule, include_aliases=True, include_scenarios=True)
-            rule_dict["rule_type"] = "SequentialRule"
-            rule_dict["simple_rules"] = [
-                {
-                    "uuid": str(sr.uuid),
-                    "url": sr.url,
-                    "order_index": sr.sequentialruleordering_set.get(
-                        sequential_rule=rule
-                    ).order_index,
-                }
-                for sr in rule.simple_rules.all()
-            ]
-            result["rules"]["sequential_rules"].append(rule_dict)
-
-        # Export reactions
-        print("Exporting reactions...")
-        for reaction in package.reactions.prefetch_related("educts", "products", "rules").order_by(
-            "url"
-        ):
-            reaction_dict = serialize_base_object(
-                reaction, include_aliases=True, include_scenarios=True
-            )
-            reaction_dict.update(
-                {
-                    "educts": [{"uuid": str(e.uuid), "url": e.url} for e in reaction.educts.all()],
-                    "products": [
-                        {"uuid": str(p.uuid), "url": p.url} for p in reaction.products.all()
-                    ],
-                    "rules": [{"uuid": str(r.uuid), "url": r.url} for r in reaction.rules.all()],
-                    "multi_step": reaction.multi_step,
-                    "medline_references": reaction.medline_references,
-                    "external_identifiers": serialize_external_identifiers(reaction),
-                }
-            )
-            result["reactions"].append(reaction_dict)
-
-        # Export pathways
-        print("Exporting pathways...")
-        for pathway in package.pathways.order_by("url"):
-            pathway_dict = serialize_base_object(
-                pathway, include_aliases=True, include_scenarios=True
-            )
-
-            # Add setting reference if exists
-            if hasattr(pathway, "setting") and pathway.setting:
-                pathway_dict["setting"] = {
-                    "uuid": str(pathway.setting.uuid),
-                    "url": pathway.setting.url,
-                }
-            else:
-                pathway_dict["setting"] = None
-
-            result["pathways"].append(pathway_dict)
-
-        # Export nodes
-        print("Exporting nodes...")
-        pathway_nodes = (
-            Node.objects.filter(pathway__package=package)
-            .select_related("pathway", "default_node_label")
-            .prefetch_related("node_labels", "out_edges")
-            .order_by("url")
-        )
-
-        for node in pathway_nodes:
-            node_dict = serialize_base_object(node, include_aliases=True, include_scenarios=True)
-            node_dict.update(
-                {
-                    "pathway": {"uuid": str(node.pathway.uuid), "url": node.pathway.url},
-                    "default_node_label": {
-                        "uuid": str(node.default_node_label.uuid),
-                        "url": node.default_node_label.url,
-                    },
-                    "node_labels": [
-                        {"uuid": str(label.uuid), "url": label.url}
-                        for label in node.node_labels.all()
-                    ],
-                    "out_edges": [
-                        {"uuid": str(edge.uuid), "url": edge.url} for edge in node.out_edges.all()
-                    ],
-                    "depth": node.depth,
-                }
-            )
-            result["nodes"].append(node_dict)
-
-        # Export edges
-        print("Exporting edges...")
-        pathway_edges = (
-            Edge.objects.filter(pathway__package=package)
-            .select_related("pathway", "edge_label")
-            .prefetch_related("start_nodes", "end_nodes")
-            .order_by("url")
-        )
-
-        for edge in pathway_edges:
-            edge_dict = serialize_base_object(edge, include_aliases=True, include_scenarios=True)
-            edge_dict.update(
-                {
-                    "pathway": {"uuid": str(edge.pathway.uuid), "url": edge.pathway.url},
-                    "edge_label": {"uuid": str(edge.edge_label.uuid), "url": edge.edge_label.url},
-                    "start_nodes": [
-                        {"uuid": str(node.uuid), "url": node.url} for node in edge.start_nodes.all()
-                    ],
-                    "end_nodes": [
-                        {"uuid": str(node.uuid), "url": node.url} for node in edge.end_nodes.all()
-                    ],
-                }
-            )
-            result["edges"].append(edge_dict)
-
-        # Export scenarios
-        print("Exporting scenarios...")
-        for scenario in package.scenarios.order_by("url"):
-            scenario_dict = serialize_base_object(
-                scenario, include_aliases=False, include_scenarios=False
-            )
-            scenario_dict.update(
-                {
-                    "scenario_date": scenario.scenario_date,
-                    "scenario_type": scenario.scenario_type,
-                    "parent": {"uuid": str(scenario.parent.uuid), "url": scenario.parent.url}
-                    if scenario.parent
-                    else None,
-                    "additional_information": scenario.additional_information,
-                }
-            )
-            result["scenarios"].append(scenario_dict)
-
-        # Export models
-        if include_models:
-            print("Exporting models...")
-            package_models = (
-                package.models.select_related("app_domain")
-                .prefetch_related("rule_packages", "data_packages", "eval_packages")
-                .order_by("url")
-            )
-
-            for model in package_models:
-                model_dict = serialize_base_object(
-                    model, include_aliases=True, include_scenarios=False
-                )
-
-                # Common fields for PackageBasedModel
-                if hasattr(model, "rule_packages"):
-                    model_dict.update(
-                        {
-                            "rule_packages": [
-                                {"uuid": str(p.uuid), "url": p.url}
-                                for p in model.rule_packages.all()
-                            ],
-                            "data_packages": [
-                                {"uuid": str(p.uuid), "url": p.url}
-                                for p in model.data_packages.all()
-                            ],
-                            "eval_packages": [
-                                {"uuid": str(p.uuid), "url": p.url}
-                                for p in model.eval_packages.all()
-                            ],
-                            "threshold": model.threshold,
-                            "eval_results": model.eval_results,
-                            "model_status": model.model_status,
-                        }
-                    )
-
-                    if model.app_domain:
-                        model_dict["app_domain"] = {
-                            "uuid": str(model.app_domain.uuid),
-                            "url": model.app_domain.url,
-                        }
-                    else:
-                        model_dict["app_domain"] = None
-
-                # Specific fields for different model types
-                if isinstance(model, RuleBasedRelativeReasoning):
-                    model_dict.update(
-                        {
-                            "model_type": "RuleBasedRelativeReasoning",
-                            "min_count": model.min_count,
-                            "max_count": model.max_count,
-                        }
-                    )
-                elif isinstance(model, MLRelativeReasoning):
-                    model_dict["model_type"] = "MLRelativeReasoning"
-                elif isinstance(model, EnviFormer):
-                    model_dict["model_type"] = "EnviFormer"
-                else:
-                    model_dict["model_type"] = "EPModel"
-
-                result["models"].append(model_dict)
-
-        print(f"Export completed for package: {package.name}")
-        print(f"- Compounds: {len(result['compounds'])}")
-        print(f"- Structures: {len(result['structures'])}")
-        print(f"- Simple rules: {len(result['rules']['simple_rules'])}")
-        print(f"- Parallel rules: {len(result['rules']['parallel_rules'])}")
-        print(f"- Sequential rules: {len(result['rules']['sequential_rules'])}")
-        print(f"- Reactions: {len(result['reactions'])}")
-        print(f"- Pathways: {len(result['pathways'])}")
-        print(f"- Nodes: {len(result['nodes'])}")
-        print(f"- Edges: {len(result['edges'])}")
-        print(f"- Scenarios: {len(result['scenarios'])}")
-        print(f"- Models: {len(result['models'])}")
-
-        return result
 
 
 class PackageImporter: