test fixes

# Conflicts:
#	epdb/models.py
#	tests/test_enviformer.py
#	tests/test_model.py

.env.prod.example

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

envipath/settings.py

@@ -52,28 +52,6 @@ INSTALLED_APPS = [
     "migration",
 ]
 
-
-# Add the TENANT providing implementations for
-# Required
-# - Package
-# - Compound (TODO)
-# - CompoundStructure (TODO)
-# Optional
-# - PackageManager (TODO)
-# - GroupManager (TODO)
-# - SettingManager (TODO)
-TENANT = os.environ.get("TENANT", "public")
-INSTALLED_APPS.append(TENANT)
-PACKAGE_IMPLEMENTATION = f"{TENANT}.Package"
-PACKAGE_MODULE_PATH = f"{TENANT}.models.Package"
-
-
-def GET_PACKAGE_MODEL():
-    from django.apps import apps
-
-    return apps.get_model(TENANT, "Package")
-
-
 AUTHENTICATION_BACKENDS = [
     "django.contrib.auth.backends.ModelBackend",
 ]
@@ -379,3 +357,6 @@ if MS_ENTRA_ENABLED:
     MS_ENTRA_AUTHORITY = f"https://login.microsoftonline.com/{MS_ENTRA_TENANT_ID}"
     MS_ENTRA_REDIRECT_URI = os.environ["MS_REDIRECT_URI"]
     MS_ENTRA_SCOPES = os.environ.get("MS_SCOPES", "").split(",")
+
+# Site ID 10 -> beta.envipath.org
+MATOMO_SITE_ID = os.environ.get("MATOMO_SITE_ID", "10")

epdb/admin.py

@@ -1,11 +1,11 @@
 from django.contrib import admin
-from django.conf import settings as s
 
 from .models import (
     User,
     UserPackagePermission,
     Group,
     GroupPackagePermission,
+    Package,
     MLRelativeReasoning,
     EnviFormer,
     Compound,
@@ -24,9 +24,6 @@ from .models import (
 )
 
 
-Package = s.GET_PACKAGE_MODEL()
-
-
 class UserAdmin(admin.ModelAdmin):
     list_display = ["username", "email", "is_active"]
 

epdb/legacy_api.py

@@ -1,6 +1,5 @@
 from typing import List, Dict, Optional, Any
 
-from django.conf import settings as s
 from django.contrib.auth import get_user_model
 from django.http import HttpResponse
 from django.shortcuts import redirect
@@ -11,6 +10,7 @@ from .logic import PackageManager, UserManager, SettingManager
 from .models import (
     Compound,
     CompoundStructure,
+    Package,
     User,
     UserPackagePermission,
     Rule,
@@ -23,9 +23,6 @@ from .models import (
 )
 
 
-Package = s.GET_PACKAGE_MODEL()
-
-
 def _anonymous_or_real(request):
     if request.user.is_authenticated and not request.user.is_anonymous:
         return request.user

epdb/logic.py

@@ -11,6 +11,7 @@ from pydantic import ValidationError
 
 from epdb.models import (
     User,
+    Package,
     UserPackagePermission,
     GroupPackagePermission,
     Permission,
@@ -32,8 +33,6 @@ from utilities.misc import PackageImporter, PackageExporter
 
 logger = logging.getLogger(__name__)
 
-Package = s.GET_PACKAGE_MODEL()
-
 
 class EPDBURLParser:
     UUID_PATTERN = r"[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}"
@@ -1543,9 +1542,7 @@ class SPathway(object):
                 if sub.app_domain_assessment is None:
                     if self.prediction_setting.model:
                         if self.prediction_setting.model.app_domain:
-                            app_domain_assessment = self.prediction_setting.model.app_domain.assess(
+                            app_domain_assessment = self.prediction_setting.model.app_domain.assess(sub.smiles)
-                                sub.smiles
-                            )[0]
 
                             if self.persist is not None:
                                 n = self.snode_persist_lookup[sub]
@@ -1577,11 +1574,7 @@ class SPathway(object):
                                     app_domain_assessment = None
                                     if self.prediction_setting.model:
                                         if self.prediction_setting.model.app_domain:
-                                            app_domain_assessment = (
+                                            app_domain_assessment = (self.prediction_setting.model.app_domain.assess(c))
-                                                self.prediction_setting.model.app_domain.assess(c)[
-                                                    0
-                                                ]
-                                            )
 
                                     self.smiles_to_node[c] = SNode(
                                         c, sub.depth + 1, app_domain_assessment

epdb/management/commands/create_ml_models.py

@@ -2,9 +2,7 @@ from django.conf import settings as s
 from django.core.management.base import BaseCommand
 from django.db import transaction
 
-from epdb.models import EnviFormer, MLRelativeReasoning
+from epdb.models import MLRelativeReasoning, EnviFormer, Package
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class Command(BaseCommand):
@@ -77,13 +75,11 @@ class Command(BaseCommand):
             return packages
 
         # Iteratively create models in options["model_names"]
-        print(
+        print(f"Creating models: {options['model_names']}\n"
-            f"Creating models: {options['model_names']}\n"
               f"Data packages: {options['data_packages']}\n"
               f"Rule Packages (only for MLRR): {options['rule_packages']}\n"
               f"Eval Packages: {options['eval_packages']}\n"
-            f"Threshold: {options['threshold']:.2f}"
+              f"Threshold: {options['threshold']:.2f}")
-        )
         data_packages = decode_packages(options["data_packages"])
         eval_packages = decode_packages(options["eval_packages"])
         rule_packages = decode_packages(options["rule_packages"])
@@ -94,7 +90,7 @@ class Command(BaseCommand):
                     pack,
                     data_packages=data_packages,
                     eval_packages=eval_packages,
-                    threshold=options["threshold"],
+                    threshold=options['threshold'],
                     name=f"EnviFormer - {', '.join(options['data_packages'])} - T{options['threshold']:.2f}",
                     description=f"EnviFormer transformer trained on {options['data_packages']} "
                                 f"evaluated on {options['eval_packages']}.",
@@ -105,7 +101,7 @@ class Command(BaseCommand):
                     rule_packages=rule_packages,
                     data_packages=data_packages,
                     eval_packages=eval_packages,
-                    threshold=options["threshold"],
+                    threshold=options['threshold'],
                     name=f"ECC - {', '.join(options['data_packages'])} - T{options['threshold']:.2f}",
                     description=f"ML Relative Reasoning trained on {options['data_packages']} with rules from "
                                 f"{options['rule_packages']} and evaluated on {options['eval_packages']}.",

epdb/management/commands/load_enviformer.py

@@ -8,9 +8,7 @@ from django.conf import settings as s
 from django.core.management.base import BaseCommand
 from django.db import transaction
 
-from epdb.models import EnviFormer
+from epdb.models import EnviFormer, Package
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class Command(BaseCommand):

epdb/management/commands/localize_urls.py

@@ -1,8 +1,8 @@
 from django.apps import apps
-from django.conf import settings as s
 from django.core.management.base import BaseCommand
-from django.db.models import F, JSONField, TextField, Value
+
-from django.db.models.functions import Cast, Replace
+from django.db.models import F, Value, TextField, JSONField
+from django.db.models.functions import Replace, Cast
 
 from epdb.models import EnviPathModel
 
@@ -23,13 +23,10 @@ class Command(BaseCommand):
         )
 
     def handle(self, *args, **options):
-        Package = s.GET_PACKAGE_MODEL()
-        print("Localizing urls for Package")
-        Package.objects.update(url=Replace(F("url"), Value(options["old"]), Value(options["new"])))
-
         MODELS = [
             "User",
             "Group",
+            "Package",
             "Compound",
             "CompoundStructure",
             "Pathway",

epdb/migrations/0010_alter_userpackagepermission_package_and_more.py

@@ -1,190 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-29 13:32
-
-import django.db.models.deletion
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0009_joblog"),
-        ("public", "0001_initial"),
-    ]
-
-    operations = [
-        migrations.AlterField(
-            model_name="userpackagepermission",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Permission on",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="grouppackagepermission",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Permission on",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="epmodel",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="rule",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="compound",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="scenario",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="pathway",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="reaction",
-            name="package",
-            field=models.ForeignKey(
-                on_delete=django.db.models.deletion.CASCADE,
-                to="public.package",
-                verbose_name="Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="user",
-            name="default_package",
-            field=models.ForeignKey(
-                null=True,
-                on_delete=django.db.models.deletion.SET_NULL,
-                to="public.package",
-                verbose_name="Default Package",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="enviformer",
-            name="data_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_data_packages",
-                to="public.package",
-                verbose_name="Data Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="enviformer",
-            name="eval_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_eval_packages",
-                to="public.package",
-                verbose_name="Evaluation Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="enviformer",
-            name="rule_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_rule_packages",
-                to="public.package",
-                verbose_name="Rule Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="mlrelativereasoning",
-            name="data_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_data_packages",
-                to="public.package",
-                verbose_name="Data Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="mlrelativereasoning",
-            name="eval_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_eval_packages",
-                to="public.package",
-                verbose_name="Evaluation Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="mlrelativereasoning",
-            name="rule_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_rule_packages",
-                to="public.package",
-                verbose_name="Rule Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="rulebasedrelativereasoning",
-            name="data_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_data_packages",
-                to="public.package",
-                verbose_name="Data Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="rulebasedrelativereasoning",
-            name="eval_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_eval_packages",
-                to="public.package",
-                verbose_name="Evaluation Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="rulebasedrelativereasoning",
-            name="rule_packages",
-            field=models.ManyToManyField(
-                related_name="%(app_label)s_%(class)s_rule_packages",
-                to="public.package",
-                verbose_name="Rule Packages",
-            ),
-        ),
-        migrations.AlterField(
-            model_name="setting",
-            name="rule_packages",
-            field=models.ManyToManyField(
-                blank=True,
-                related_name="setting_rule_packages",
-                to="public.package",
-                verbose_name="Setting Rule Packages",
-            ),
-        ),
-        migrations.DeleteModel(
-            name="Package",
-        ),
-    ]

epdb/models.py

@@ -7,7 +7,7 @@ import secrets
 from abc import abstractmethod
 from collections import defaultdict
 from datetime import datetime
-from typing import Union, List, Optional, Dict, Tuple, Set, Any, TYPE_CHECKING
+from typing import Union, List, Optional, Dict, Tuple, Set, Any
 from uuid import uuid4
 import math
 import joblib
@@ -28,12 +28,11 @@ from sklearn.metrics import precision_score, recall_score, jaccard_score
 from sklearn.model_selection import ShuffleSplit
 
 from utilities.chem import FormatConverter, ProductSet, PredictionResult, IndigoUtils
-from utilities.ml import Dataset, ApplicabilityDomainPCA, EnsembleClassifierChain, RelativeReasoning
+from utilities.ml import RuleBasedDataset, ApplicabilityDomainPCA, EnsembleClassifierChain, RelativeReasoning, \
+    EnviFormerDataset, Dataset
 
 logger = logging.getLogger(__name__)
 
-if TYPE_CHECKING:
-    Package = s.GET_PACKAGE_MODEL()
 
 ##########################
 # User/Groups/Permission #
@@ -47,10 +46,7 @@ class User(AbstractUser):
     )
     url = models.TextField(blank=False, null=True, verbose_name="URL", unique=True)
     default_package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION,
+        "epdb.Package", verbose_name="Default Package", null=True, on_delete=models.SET_NULL
-        verbose_name="Default Package",
-        null=True,
-        on_delete=models.SET_NULL,
     )
     default_group = models.ForeignKey(
         "Group",
@@ -240,7 +236,7 @@ class UserPackagePermission(Permission):
     )
     user = models.ForeignKey("User", verbose_name="Permission to", on_delete=models.CASCADE)
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Permission on", on_delete=models.CASCADE
+        "epdb.Package", verbose_name="Permission on", on_delete=models.CASCADE
     )
 
     class Meta:
@@ -256,7 +252,7 @@ class GroupPackagePermission(Permission):
     )
     group = models.ForeignKey("Group", verbose_name="Permission to", on_delete=models.CASCADE)
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Permission on", on_delete=models.CASCADE
+        "epdb.Package", verbose_name="Permission on", on_delete=models.CASCADE
     )
 
     class Meta:
@@ -656,7 +652,7 @@ class License(models.Model):
     image_link = models.URLField(blank=False, null=False, verbose_name="Image link")
 
 
-class AbstractPackage(EnviPathModel):
+class Package(EnviPathModel):
     reviewed = models.BooleanField(verbose_name="Reviewstatus", default=False)
     license = models.ForeignKey(
         "epdb.License", on_delete=models.SET_NULL, blank=True, null=True, verbose_name="License"
@@ -724,13 +720,10 @@ class AbstractPackage(EnviPathModel):
         rules = sorted(rules, key=lambda x: x.url)
         return rules
 
-    class Meta:
-        abstract = True
-
 
 class Compound(EnviPathModel, AliasMixin, ScenarioMixin, ChemicalIdentifierMixin):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
     default_structure = models.ForeignKey(
         "CompoundStructure",
@@ -780,7 +773,7 @@ class Compound(EnviPathModel, AliasMixin, ScenarioMixin, ChemicalIdentifierMixin
     @staticmethod
     @transaction.atomic
     def create(
-        package: "Package", smiles: str, name: str = None, description: str = None, *args, **kwargs
+        package: Package, smiles: str, name: str = None, description: str = None, *args, **kwargs
     ) -> "Compound":
         if smiles is None or smiles.strip() == "":
             raise ValueError("SMILES is required")
@@ -1058,7 +1051,7 @@ class EnzymeLink(EnviPathModel, KEGGIdentifierMixin):
 
 class Rule(PolymorphicModel, EnviPathModel, AliasMixin, ScenarioMixin):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
 
     # # https://github.com/django-polymorphic/django-polymorphic/issues/229
@@ -1164,7 +1157,7 @@ class SimpleAmbitRule(SimpleRule):
     @staticmethod
     @transaction.atomic
     def create(
-        package: "Package",
+        package: Package,
         name: str = None,
         description: str = None,
         smirks: str = None,
@@ -1230,7 +1223,6 @@ class SimpleAmbitRule(SimpleRule):
 
     @property
     def related_reactions(self):
-        Package = s.GET_PACKAGE_MODEL()
         qs = Package.objects.filter(reviewed=True)
         return self.reaction_rule.filter(package__in=qs).order_by("name")
 
@@ -1323,7 +1315,7 @@ class SequentialRuleOrdering(models.Model):
 
 class Reaction(EnviPathModel, AliasMixin, ScenarioMixin, ReactionIdentifierMixin):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
     educts = models.ManyToManyField(
         "epdb.CompoundStructure", verbose_name="Educts", related_name="reaction_educts"
@@ -1345,7 +1337,7 @@ class Reaction(EnviPathModel, AliasMixin, ScenarioMixin, ReactionIdentifierMixin
     @staticmethod
     @transaction.atomic
     def create(
-        package: "Package",
+        package: Package,
         name: str = None,
         description: str = None,
         educts: Union[List[str], List[CompoundStructure]] = None,
@@ -1505,7 +1497,7 @@ class Reaction(EnviPathModel, AliasMixin, ScenarioMixin, ReactionIdentifierMixin
 
 class Pathway(EnviPathModel, AliasMixin, ScenarioMixin):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
     setting = models.ForeignKey(
         "epdb.Setting", verbose_name="Setting", on_delete=models.CASCADE, null=True, blank=True
@@ -2061,7 +2053,7 @@ class Edge(EnviPathModel, AliasMixin, ScenarioMixin):
 
 class EPModel(PolymorphicModel, EnviPathModel):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
 
     def _url(self):
@@ -2070,17 +2062,17 @@ class EPModel(PolymorphicModel, EnviPathModel):
 
 class PackageBasedModel(EPModel):
     rule_packages = models.ManyToManyField(
-        s.PACKAGE_IMPLEMENTATION,
+        "Package",
         verbose_name="Rule Packages",
         related_name="%(app_label)s_%(class)s_rule_packages",
     )
     data_packages = models.ManyToManyField(
-        s.PACKAGE_IMPLEMENTATION,
+        "Package",
         verbose_name="Data Packages",
         related_name="%(app_label)s_%(class)s_data_packages",
     )
     eval_packages = models.ManyToManyField(
-        s.PACKAGE_IMPLEMENTATION,
+        "Package",
         verbose_name="Evaluation Packages",
         related_name="%(app_label)s_%(class)s_eval_packages",
     )
@@ -2184,7 +2176,7 @@ class PackageBasedModel(EPModel):
 
         applicable_rules = self.applicable_rules
         reactions = list(self._get_reactions())
-        ds = Dataset.generate_dataset(reactions, applicable_rules, educts_only=True)
+        ds = RuleBasedDataset.generate_dataset(reactions, applicable_rules, educts_only=True)
 
         end = datetime.now()
         logger.debug(f"build_dataset took {(end - start).total_seconds()} seconds")
@@ -2193,7 +2185,7 @@ class PackageBasedModel(EPModel):
         ds.save(f)
         return ds
 
-    def load_dataset(self) -> "Dataset":
+    def load_dataset(self) -> "Dataset | RuleBasedDataset | EnviFormerDataset":
         ds_path = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.pkl")
         return Dataset.load(ds_path)
 
@@ -2234,7 +2226,7 @@ class PackageBasedModel(EPModel):
         self.model_status = self.BUILT_NOT_EVALUATED
         self.save()
 
-    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None):
+    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
         if self.model_status != self.BUILT_NOT_EVALUATED:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
@@ -2352,37 +2344,37 @@ class PackageBasedModel(EPModel):
             eval_reactions = list(
                 Reaction.objects.filter(package__in=self.eval_packages.all()).distinct()
             )
-            ds = Dataset.generate_dataset(eval_reactions, self.applicable_rules, educts_only=True)
+            ds = RuleBasedDataset.generate_dataset(eval_reactions, self.applicable_rules, educts_only=True)
             if isinstance(self, RuleBasedRelativeReasoning):
-                X = np.array(ds.X(exclude_id_col=False, na_replacement=None))
+                X = ds.X(exclude_id_col=False, na_replacement=None).to_numpy()
-                y = np.array(ds.y(na_replacement=np.nan))
+                y = ds.y(na_replacement=np.nan).to_numpy()
             else:
-                X = np.array(ds.X(na_replacement=np.nan))
+                X = ds.X(na_replacement=np.nan).to_numpy()
-                y = np.array(ds.y(na_replacement=np.nan))
+                y = ds.y(na_replacement=np.nan).to_numpy()
             single_gen_result = evaluate_sg(self.model, X, y, np.arange(len(X)), self.threshold)
             self.eval_results = self.compute_averages([single_gen_result])
         else:
             ds = self.load_dataset()
 
             if isinstance(self, RuleBasedRelativeReasoning):
-                X = np.array(ds.X(exclude_id_col=False, na_replacement=None))
+                X = ds.X(exclude_id_col=False, na_replacement=None).to_numpy()
-                y = np.array(ds.y(na_replacement=np.nan))
+                y = ds.y(na_replacement=np.nan).to_numpy()
             else:
-                X = np.array(ds.X(na_replacement=np.nan))
+                X = ds.X(na_replacement=np.nan).to_numpy()
-                y = np.array(ds.y(na_replacement=np.nan))
+                y = ds.y(na_replacement=np.nan).to_numpy()
 
-            n_splits = 20
+            n_splits = kwargs.get("n_splits", 20)
 
             shuff = ShuffleSplit(n_splits=n_splits, test_size=0.25, random_state=42)
             splits = list(shuff.split(X))
 
             from joblib import Parallel, delayed
 
-            models = Parallel(n_jobs=10)(
+            models = Parallel(n_jobs=min(10, len(splits)))(
                 delayed(train_func)(X, y, train_index, self._model_args())
                 for train_index, _ in splits
             )
-            evaluations = Parallel(n_jobs=10)(
+            evaluations = Parallel(n_jobs=min(10, len(splits)))(
                 delayed(evaluate_sg)(model, X, y, test_index, self.threshold)
                 for model, (_, test_index) in zip(models, splits)
             )
@@ -2594,11 +2586,11 @@ class RuleBasedRelativeReasoning(PackageBasedModel):
 
         return rbrr
 
-    def _fit_model(self, ds: Dataset):
+    def _fit_model(self, ds: RuleBasedDataset):
         X, y = ds.X(exclude_id_col=False, na_replacement=None), ds.y(na_replacement=None)
         model = RelativeReasoning(
             start_index=ds.triggered()[0],
-            end_index=ds.triggered()[1],
+            end_index=ds.triggered()[-1],
         )
         model.fit(X, y)
         return model
@@ -2608,7 +2600,7 @@ class RuleBasedRelativeReasoning(PackageBasedModel):
         return {
             "clz": "RuleBaseRelativeReasoning",
             "start_index": ds.triggered()[0],
-            "end_index": ds.triggered()[1],
+            "end_index": ds.triggered()[-1],
         }
 
     def _save_model(self, model):
@@ -2696,11 +2688,11 @@ class MLRelativeReasoning(PackageBasedModel):
 
         return mlrr
 
-    def _fit_model(self, ds: Dataset):
+    def _fit_model(self, ds: RuleBasedDataset):
         X, y = ds.X(na_replacement=np.nan), ds.y(na_replacement=np.nan)
 
         model = EnsembleClassifierChain(**s.DEFAULT_MODEL_PARAMS)
-        model.fit(X, y)
+        model.fit(X.to_numpy(), y.to_numpy())
         return model
 
     def _model_args(self):
@@ -2723,7 +2715,7 @@ class MLRelativeReasoning(PackageBasedModel):
         start = datetime.now()
         ds = self.load_dataset()
         classify_ds, classify_prods = ds.classification_dataset([smiles], self.applicable_rules)
-        pred = self.model.predict_proba(classify_ds.X())
+        pred = self.model.predict_proba(classify_ds.X().to_numpy())
 
         res = MLRelativeReasoning.combine_products_and_probs(
             self.applicable_rules, pred[0], classify_prods[0]
@@ -2768,7 +2760,9 @@ class ApplicabilityDomain(EnviPathModel):
 
     @cached_property
     def training_set_probs(self):
-        return joblib.load(os.path.join(s.MODEL_DIR, f"{self.model.uuid}_train_probs.pkl"))
+        ds = self.model.load_dataset()
+        col_ids = ds.block_indices("prob")
+        return ds[:, col_ids]
 
     def build(self):
         ds = self.model.load_dataset()
@@ -2776,9 +2770,9 @@ class ApplicabilityDomain(EnviPathModel):
         start = datetime.now()
 
         # Get Trainingset probs and dump them as they're required when using the app domain
-        probs = self.model.model.predict_proba(ds.X())
+        probs = self.model.model.predict_proba(ds.X().to_numpy())
-        f = os.path.join(s.MODEL_DIR, f"{self.model.uuid}_train_probs.pkl")
+        ds.add_probs(probs)
-        joblib.dump(probs, f)
+        ds.save(os.path.join(s.MODEL_DIR, f"{self.model.uuid}_ds.pkl"))
 
         ad = ApplicabilityDomainPCA(num_neighbours=self.num_neighbours)
         ad.build(ds)
@@ -2801,16 +2795,19 @@ class ApplicabilityDomain(EnviPathModel):
         joblib.dump(ad, f)
 
     def assess(self, structure: Union[str, "CompoundStructure"]):
+        return self.assess_batch([structure])[0]
+
+    def assess_batch(self, structures: List["CompoundStructure | str"]):
         ds = self.model.load_dataset()
 
-        if isinstance(structure, CompoundStructure):
+        smiles = []
-            smiles = structure.smiles
+        for struct in structures:
+            if isinstance(struct, CompoundStructure):
+                smiles.append(structures.smiles)
             else:
-            smiles = structure
+                smiles.append(structures)
 
-        assessment_ds, assessment_prods = ds.classification_dataset(
+        assessment_ds, assessment_prods = ds.classification_dataset(structures, self.model.applicable_rules)
-            [structure], self.model.applicable_rules
-        )
 
         # qualified_neighbours_per_rule is a nested dictionary structured as:
         #   {
@@ -2823,82 +2820,46 @@ class ApplicabilityDomain(EnviPathModel):
         # it identifies all training structures that have the same trigger reaction activated (i.e., value 1).
         # This is used to find "qualified neighbours" — training examples that share the same triggered feature
         # with a given assessment structure under a particular rule.
-        qualified_neighbours_per_rule: Dict[int, Dict[int, List[int]]] = defaultdict(
+        qualified_neighbours_per_rule: Dict = {}
-            lambda: defaultdict(list)
-        )
 
-        for rule_idx, feature_index in enumerate(range(*assessment_ds.triggered())):
+        import polars as pl
-            feature = ds.columns[feature_index]
+        # Select only the triggered columns
-            if feature.startswith("trig_"):
+        for i, row in enumerate(assessment_ds[:, assessment_ds.triggered()].iter_rows(named=True)):
-                # TODO unroll loop
+            # Find the rules the structure triggers. For each rule, filter the training dataset to rows that also
-                for i, cx in enumerate(assessment_ds.X(exclude_id_col=False)):
+            # trigger that rule.
-                    if int(cx[feature_index]) == 1:
+            train_trig = {trig_uuid.split("_")[-1]: ds.filter(pl.col(trig_uuid).eq(1))
-                        for j, tx in enumerate(ds.X(exclude_id_col=False)):
+                          for trig_uuid, value in row.items() if value == 1}
-                            if int(tx[feature_index]) == 1:
+            qualified_neighbours_per_rule[i] = train_trig
-                                qualified_neighbours_per_rule[i][rule_idx].append(j)
+        rule_to_i = {str(r.uuid): i for i, r in enumerate(self.model.applicable_rules)}
-
-        probs = self.training_set_probs
-        # preds = self.model.model.predict_proba(assessment_ds.X())
         preds = self.model.combine_products_and_probs(
             self.model.applicable_rules,
-            self.model.model.predict_proba(assessment_ds.X())[0],
+            self.model.model.predict_proba(assessment_ds.X().to_numpy())[0],
             assessment_prods[0],
         )
 
         assessments = list()
-
         # loop through our assessment dataset
-        for i, instance in enumerate(assessment_ds):
+        for i, instance in enumerate(assessment_ds[:, assessment_ds.struct_features()]):
             rule_reliabilities = dict()
             local_compatibilities = dict()
             neighbours_per_rule = dict()
             neighbor_probs_per_rule = dict()
 
             # loop through rule indices together with the collected neighbours indices from train dataset
-            for rule_idx, vals in qualified_neighbours_per_rule[i].items():
+            for rule_uuid, train_instances in qualified_neighbours_per_rule[i].items():
-                # collect the train dataset instances and store it along with the index (a.k.a. row number) of the
+                # compute tanimoto distance for all neighbours and add to dataset
-                # train dataset
+                dists = self._compute_distances(assessment_ds[i, assessment_ds.struct_features()].to_numpy()[0],
-                train_instances = []
+                                                train_instances[:, train_instances.struct_features()].to_numpy())
-                for v in vals:
+                train_instances = train_instances.with_columns(dist=pl.Series(dists))
-                    train_instances.append((v, ds.at(v)))
-
-                # sf is a tuple with start/end index of the features
-                sf = ds.struct_features()
-
-                # compute tanimoto distance for all neighbours
-                # result ist a list of tuples with train index and computed distance
-                dists = self._compute_distances(
-                    instance.X()[0][sf[0] : sf[1]],
-                    [ti[1].X()[0][sf[0] : sf[1]] for ti in train_instances],
-                )
-
-                dists_with_index = list()
-                for ti, dist in zip(train_instances, dists):
-                    dists_with_index.append((ti[0], dist[1]))
 
                 #  sort them in a descending way and take at most `self.num_neighbours`
-                dists_with_index = sorted(dists_with_index, key=lambda x: x[1], reverse=True)
+                train_instances = train_instances.sort("dist", descending=True)[:self.num_neighbours]
-                dists_with_index = dists_with_index[: self.num_neighbours]
-
                 # compute average distance
-                rule_reliabilities[rule_idx] = (
+                rule_reliabilities[rule_uuid] = train_instances.select(pl.mean("dist")).fill_nan(0.0).item()
-                    sum([d[1] for d in dists_with_index]) / len(dists_with_index)
-                    if len(dists_with_index) > 0
-                    else 0.0
-                )
-
                 # for local_compatibility we'll need the datasets for the indices having the highest similarity
-                neighbour_datasets = [(d[0], ds.at(d[0])) for d in dists_with_index]
+                local_compatibilities[rule_uuid] = self._compute_compatibility(rule_uuid, train_instances)
-                local_compatibilities[rule_idx] = self._compute_compatibility(
+                neighbours_per_rule[rule_uuid] = list(CompoundStructure.objects.filter(uuid__in=train_instances["structure_id"]))
-                    rule_idx, probs, neighbour_datasets
+                neighbor_probs_per_rule[rule_uuid] = train_instances[f"prob_{rule_uuid}"].to_list()
-                )
-                neighbours_per_rule[rule_idx] = [
-                    CompoundStructure.objects.get(uuid=ds[1].structure_id())
-                    for ds in neighbour_datasets
-                ]
-                neighbor_probs_per_rule[rule_idx] = [
-                    probs[d[0]][rule_idx] for d in dists_with_index
-                ]
 
             ad_res = {
                 "ad_params": {
@@ -2909,23 +2870,21 @@ class ApplicabilityDomain(EnviPathModel):
                     "local_compatibility_threshold": self.local_compatibilty_threshold,
                 },
                 "assessment": {
-                    "smiles": smiles,
+                    "smiles": smiles[i],
-                    "inside_app_domain": self.pca.is_applicable(instance)[0],
+                    "inside_app_domain": self.pca.is_applicable(assessment_ds[i])[0],
                 },
             }
 
             transformations = list()
-            for rule_idx in rule_reliabilities.keys():
+            for rule_uuid in rule_reliabilities.keys():
-                rule = Rule.objects.get(
+                rule = Rule.objects.get(uuid=rule_uuid)
-                    uuid=instance.columns[instance.observed()[0] + rule_idx].replace("obs_", "")
-                )
 
                 rule_data = rule.simple_json()
                 rule_data["image"] = f"{rule.url}?image=svg"
 
                 neighbors = []
                 for n, n_prob in zip(
-                    neighbours_per_rule[rule_idx], neighbor_probs_per_rule[rule_idx]
+                    neighbours_per_rule[rule_uuid], neighbor_probs_per_rule[rule_uuid]
                 ):
                     neighbor = n.simple_json()
                     neighbor["image"] = f"{n.url}?image=svg"
@@ -2942,14 +2901,14 @@ class ApplicabilityDomain(EnviPathModel):
 
                 transformation = {
                     "rule": rule_data,
-                    "reliability": rule_reliabilities[rule_idx],
+                    "reliability": rule_reliabilities[rule_uuid],
                     # We're setting it here to False, as we don't know whether "assess" is called during pathway
                     # prediction or from Model Page. For persisted Nodes this field will be overwritten at runtime
                     "is_predicted": False,
-                    "local_compatibility": local_compatibilities[rule_idx],
+                    "local_compatibility": local_compatibilities[rule_uuid],
-                    "probability": preds[rule_idx].probability,
+                    "probability": preds[rule_to_i[rule_uuid]].probability,
                     "transformation_products": [
-                        x.product_set for x in preds[rule_idx].product_sets
+                        x.product_set for x in preds[rule_to_i[rule_uuid]].product_sets
                     ],
                     "times_triggered": ds.times_triggered(str(rule.uuid)),
                     "neighbors": neighbors,
@@ -2967,32 +2926,21 @@ class ApplicabilityDomain(EnviPathModel):
     def _compute_distances(classify_instance: List[int], train_instances: List[List[int]]):
         from utilities.ml import tanimoto_distance
 
-        distances = [
+        distances = [tanimoto_distance(classify_instance, train) for train in train_instances]
-            (i, tanimoto_distance(classify_instance, train))
-            for i, train in enumerate(train_instances)
-        ]
         return distances
 
-    @staticmethod
+    def _compute_compatibility(self, rule_idx: int, neighbours: "RuleBasedDataset"):
-    def _compute_compatibility(rule_idx: int, preds, neighbours: List[Tuple[int, "Dataset"]]):
-        tp, tn, fp, fn = 0.0, 0.0, 0.0, 0.0
         accuracy = 0.0
-
+        import polars as pl
-        for n in neighbours:
+        obs_pred = neighbours.select(obs=pl.col(f"obs_{rule_idx}").cast(pl.Boolean),
-            obs = n[1].y()[0][rule_idx]
+                                     pred=pl.col(f"prob_{rule_idx}") >= self.model.threshold)
-            pred = preds[n[0]][rule_idx]
+        # Compute tp, tn, fp, fn using polars expressions
-            if obs and pred:
+        tp = obs_pred.filter((pl.col("obs")) & (pl.col("pred"))).height
-                tp += 1
+        tn = obs_pred.filter((~pl.col("obs")) & (~pl.col("pred"))).height
-            elif not obs and pred:
+        fp = obs_pred.filter((~pl.col("obs")) & (pl.col("pred"))).height
-                fp += 1
+        fn = obs_pred.filter((pl.col("obs")) & (~pl.col("pred"))).height
-            elif obs and not pred:
-                fn += 1
-            else:
-                tn += 1
-            # Jaccard Index
         if tp + tn > 0.0:
             accuracy = (tp + tn) / (tp + tn + fp + fn)
-
         return accuracy
 
 
@@ -3093,44 +3041,24 @@ class EnviFormer(PackageBasedModel):
         self.save()
 
         start = datetime.now()
-        # Standardise reactions for the training data, EnviFormer ignores stereochemistry currently
+        ds = EnviFormerDataset.generate_dataset(self._get_reactions())
-        co2 = {"C(=O)=O", "O=C=O"}
-        ds = []
-        for reaction in self._get_reactions():
-            educts = ".".join(
-                [
-                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                    for smile in reaction.educts.all()
-                ]
-            )
-            products = ".".join(
-                [
-                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                    for smile in reaction.products.all()
-                ]
-            )
-            if products not in co2:
-                ds.append(f"{educts}>>{products}")
 
         end = datetime.now()
         logger.debug(f"build_dataset took {(end - start).total_seconds()} seconds")
         f = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.json")
-        with open(f, "w") as d_file:
+        ds.save(f)
-            json.dump(ds, d_file)
         return ds
 
-    def load_dataset(self) -> "Dataset":
+    def load_dataset(self):
         ds_path = os.path.join(s.MODEL_DIR, f"{self.uuid}_ds.json")
-        with open(ds_path) as d_file:
+        return EnviFormerDataset.load(ds_path)
-            ds = json.load(d_file)
-        return ds
 
     def _fit_model(self, ds):
         # Call to enviFormer's fine_tune function and return the model
         from enviformer.finetune import fine_tune
 
         start = datetime.now()
-        model = fine_tune(ds, s.MODEL_DIR, str(self.uuid), device=s.ENVIFORMER_DEVICE)
+        model = fine_tune(ds.X(), ds.y(), s.MODEL_DIR, str(self.uuid), device=s.ENVIFORMER_DEVICE)
         end = datetime.now()
         logger.debug(f"EnviFormer finetuning took {(end - start).total_seconds():.2f} seconds")
         return model
@@ -3146,7 +3074,7 @@ class EnviFormer(PackageBasedModel):
         args = {"clz": "EnviFormer"}
         return args
 
-    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None):
+    def evaluate_model(self, multigen: bool, eval_packages: List["Package"] = None, **kwargs):
         if self.model_status != self.BUILT_NOT_EVALUATED:
             raise ValueError(f"Can't evaluate a model in state {self.model_status}!")
 
@@ -3161,21 +3089,20 @@ class EnviFormer(PackageBasedModel):
         self.model_status = self.EVALUATING
         self.save()
 
-        def evaluate_sg(test_reactions, predictions, model_thresh):
+        def evaluate_sg(test_ds, predictions, model_thresh):
             # Group the true products of reactions with the same reactant together
+            assert len(test_ds) == len(predictions)
             true_dict = {}
-            for r in test_reactions:
+            for r in test_ds:
-                reactant, true_product_set = r.split(">>")
+                reactant, true_product_set = r
                 true_product_set = {p for p in true_product_set.split(".")}
                 true_dict[reactant] = true_dict.setdefault(reactant, []) + [true_product_set]
-            assert len(test_reactions) == len(predictions)
-            assert sum(len(v) for v in true_dict.values()) == len(test_reactions)
 
             # Group the predicted products of reactions with the same reactant together
             pred_dict = {}
             for k, pred in enumerate(predictions):
                 pred_smiles, pred_proba = zip(*pred.items())
-                reactant, true_product = test_reactions[k].split(">>")
+                reactant, true_product = test_ds[k, "educts"], test_ds[k, "products"]
                 pred_dict.setdefault(reactant, {"predict": [], "scores": []})
                 for smiles, proba in zip(pred_smiles, pred_proba):
                     smiles = set(smiles.split("."))
@@ -3210,7 +3137,7 @@ class EnviFormer(PackageBasedModel):
                                 break
 
             # Recall is TP (correct) / TP + FN (len(test_reactions))
-            rec = {f"{k:.2f}": v / len(test_reactions) for k, v in correct.items()}
+            rec = {f"{k:.2f}": v / len(test_ds) for k, v in correct.items()}
             # Precision is TP (correct) / TP + FP (predicted)
             prec = {
                 f"{k:.2f}": v / predicted[k] if predicted[k] > 0 else 0 for k, v in correct.items()
@@ -3289,47 +3216,32 @@ class EnviFormer(PackageBasedModel):
 
         # If there are eval packages perform single generation evaluation on them instead of random splits
         if self.eval_packages.count() > 0:
-            ds = []
+            ds = EnviFormerDataset.generate_dataset(Reaction.objects.filter(
-            for reaction in Reaction.objects.filter(
+                package__in=self.eval_packages.all()).distinct())
-                package__in=self.eval_packages.all()
+            test_result = self.model.predict_batch(ds.X())
-            ).distinct():
-                educts = ".".join(
-                    [
-                        FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                        for smile in reaction.educts.all()
-                    ]
-                )
-                products = ".".join(
-                    [
-                        FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                        for smile in reaction.products.all()
-                    ]
-                )
-                ds.append(f"{educts}>>{products}")
-            test_result = self.model.predict_batch([smirk.split(">>")[0] for smirk in ds])
             single_gen_result = evaluate_sg(ds, test_result, self.threshold)
             self.eval_results = self.compute_averages([single_gen_result])
         else:
             from enviformer.finetune import fine_tune
 
             ds = self.load_dataset()
-            n_splits = 20
+            n_splits = kwargs.get("n_splits", 20)
             shuff = ShuffleSplit(n_splits=n_splits, test_size=0.1, random_state=42)
 
             # Single gen eval is done in one loop of train then evaluate rather than storing all n_splits trained models
             # this helps reduce the memory footprint.
             single_gen_results = []
             for split_id, (train_index, test_index) in enumerate(shuff.split(ds)):
-                train = [ds[i] for i in train_index]
+                train = ds[train_index]
-                test = [ds[i] for i in test_index]
+                test = ds[test_index]
                 start = datetime.now()
-                model = fine_tune(train, s.MODEL_DIR, str(split_id), device=s.ENVIFORMER_DEVICE)
+                model = fine_tune(train.X(), train.y(), s.MODEL_DIR, str(split_id), device=s.ENVIFORMER_DEVICE)
                 end = datetime.now()
                 logger.debug(
                     f"EnviFormer finetuning took {(end - start).total_seconds():.2f} seconds"
                 )
                 model.to(s.ENVIFORMER_DEVICE)
-                test_result = model.predict_batch([smirk.split(">>")[0] for smirk in test])
+                test_result = model.predict_batch(test.X())
                 single_gen_results.append(evaluate_sg(test, test_result, self.threshold))
 
             self.eval_results = self.compute_averages(single_gen_results)
@@ -3400,31 +3312,15 @@ class EnviFormer(PackageBasedModel):
                     for pathway in train_pathways:
                         for reaction in pathway.edges:
                             reaction = reaction.edge_label
-                            if any(
+                            if any([educt in test_educts for educt in reaction_to_educts[str(reaction.uuid)]]):
-                                [
-                                    educt in test_educts
-                                    for educt in reaction_to_educts[str(reaction.uuid)]
-                                ]
-                            ):
                                 overlap += 1
                                 continue
-                            educts = ".".join(
+                            train_reactions.append(reaction)
-                                [
+                    train_ds = EnviFormerDataset.generate_dataset(train_reactions)
-                                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                                    for smile in reaction.educts.all()
-                                ]
-                            )
-                            products = ".".join(
-                                [
-                                    FormatConverter.standardize(smile.smiles, remove_stereo=True)
-                                    for smile in reaction.products.all()
-                                ]
-                            )
-                            train_reactions.append(f"{educts}>>{products}")
                     logging.debug(
                         f"{overlap} compounds had to be removed from multigen split due to overlap within pathways"
                     )
-                    model = fine_tune(train_reactions, s.MODEL_DIR, f"mg_{split_id}")
+                    model = fine_tune(train_ds.X(), train_ds.y(), s.MODEL_DIR, f"mg_{split_id}")
                     multi_gen_results.append(evaluate_mg(model, test_pathways, self.threshold))
 
                 self.eval_results.update(
@@ -3448,7 +3344,7 @@ class PluginModel(EPModel):
 
 class Scenario(EnviPathModel):
     package = models.ForeignKey(
-        s.PACKAGE_IMPLEMENTATION, verbose_name="Package", on_delete=models.CASCADE, db_index=True
+        "epdb.Package", verbose_name="Package", on_delete=models.CASCADE, db_index=True
     )
     scenario_date = models.CharField(max_length=256, null=False, blank=False, default="No date")
     scenario_type = models.CharField(
@@ -3599,7 +3495,7 @@ class Setting(EnviPathModel):
     )
 
     rule_packages = models.ManyToManyField(
-        s.PACKAGE_IMPLEMENTATION,
+        "Package",
         verbose_name="Setting Rule Packages",
         related_name="setting_rule_packages",
         blank=True,

epdb/tasks.py

@@ -7,12 +7,9 @@ from uuid import uuid4
 
 from celery import shared_task
 from celery.utils.functional import LRUCache
-from django.conf import settings as s
 
 from epdb.logic import SPathway
-from epdb.models import Edge, EPModel, JobLog, Node, Pathway, Rule, Setting, User
+from epdb.models import EPModel, JobLog, Node, Package, Pathway, Rule, Setting, User, Edge
-
-Package = s.GET_PACKAGE_MODEL()
 
 logger = logging.getLogger(__name__)
 ML_CACHE = LRUCache(3)  # Cache the three most recent ML models to reduce load times.

epdb/views.py

@@ -1,11 +1,11 @@
 import json
 import logging
-from typing import Any, Dict, List
+from typing import List, Dict, Any
 
 from django.conf import settings as s
 from django.contrib.auth import get_user_model
-from django.http import HttpResponse, HttpResponseBadRequest, HttpResponseNotAllowed, JsonResponse
+from django.http import JsonResponse, HttpResponse, HttpResponseNotAllowed, HttpResponseBadRequest
-from django.shortcuts import redirect, render
+from django.shortcuts import render, redirect
 from django.urls import reverse
 from django.views.decorators.csrf import csrf_exempt
 from envipy_additional_information import NAME_MAPPING
@@ -14,43 +14,42 @@ from oauth2_provider.decorators import protected_resource
 from utilities.chem import FormatConverter, IndigoUtils
 from utilities.decorators import package_permission_required
 from utilities.misc import HTMLGenerator
-
 from .logic import (
-    EPDBURLParser,
     GroupManager,
     PackageManager,
-    SearchManager,
-    SettingManager,
     UserManager,
+    SettingManager,
+    SearchManager,
+    EPDBURLParser,
 )
 from .models import (
-    APIToken,
+    Package,
-    Compound,
-    CompoundStructure,
-    Edge,
-    EnviFormer,
-    EnzymeLink,
-    EPModel,
-    ExternalDatabase,
-    ExternalIdentifier,
-    Group,
     GroupPackagePermission,
-    JobLog,
+    Group,
-    License,
+    CompoundStructure,
-    MLRelativeReasoning,
+    Compound,
-    Node,
-    Pathway,
-    Permission,
     Reaction,
     Rule,
+    Pathway,
+    Node,
+    EPModel,
+    EnviFormer,
+    MLRelativeReasoning,
     RuleBasedRelativeReasoning,
     Scenario,
     SimpleAmbitRule,
-    User,
+    APIToken,
     UserPackagePermission,
+    Permission,
+    License,
+    User,
+    Edge,
+    ExternalDatabase,
+    ExternalIdentifier,
+    EnzymeLink,
+    JobLog,
 )
 
-Package = s.GET_PACKAGE_MODEL()
 logger = logging.getLogger(__name__)
 
 
@@ -83,7 +82,8 @@ def login(request):
         return render(request, "static/login.html", context)
 
     elif request.method == "POST":
-        from django.contrib.auth import authenticate, login
+        from django.contrib.auth import authenticate
+        from django.contrib.auth import login
 
         username = request.POST.get("username")
         password = request.POST.get("password")
@@ -237,6 +237,7 @@ def get_base_context(request, for_user=None) -> Dict[str, Any]:
             "enabled_features": s.FLAGS,
             "debug": s.DEBUG,
             "external_databases": ExternalDatabase.get_databases(),
+            "site_id": s.MATOMO_SITE_ID,
         },
     }
 
@@ -832,7 +833,7 @@ def package_models(request, package_uuid):
                 request, "Invalid model type.", f'Model type "{model_type}" is not supported."'
             )
 
-        from .tasks import build_model, dispatch
+        from .tasks import dispatch, build_model
 
         dispatch(current_user, build_model, mod.pk)
 
@@ -891,7 +892,7 @@ def package_model(request, package_uuid, model_uuid):
                 return JsonResponse(res, safe=False)
 
             else:
-                app_domain_assessment = current_model.app_domain.assess(stand_smiles)[0]
+                app_domain_assessment = current_model.app_domain.assess(stand_smiles)
                 return JsonResponse(app_domain_assessment, safe=False)
 
         context = get_base_context(request)
@@ -2325,9 +2326,9 @@ def package_scenarios(request, package_uuid):
         context["unreviewed_objects"] = unreviewed_scenario_qs
 
         from envipy_additional_information import (
-            SEDIMENT_ADDITIONAL_INFORMATION,
             SLUDGE_ADDITIONAL_INFORMATION,
             SOIL_ADDITIONAL_INFORMATION,
+            SEDIMENT_ADDITIONAL_INFORMATION,
         )
 
         context["scenario_types"] = {

migration/views.py

@@ -1,18 +1,21 @@
+import gzip
 import json
 import logging
 import os.path
+from datetime import datetime
 
 from django.conf import settings as s
 from django.http import HttpResponseNotAllowed
 from django.shortcuts import render
-from rdkit import Chem
-from rdkit.Chem.MolStandardize import rdMolStandardize
 
-from epdb.models import CompoundStructure, Rule, SimpleAmbitRule
+from epdb.logic import PackageManager
-from epdb.views import get_base_context
+from epdb.models import Rule, SimpleAmbitRule, Package, CompoundStructure
+from epdb.views import get_base_context, _anonymous_or_real
 from utilities.chem import FormatConverter
 
-Package = s.GET_PACKAGE_MODEL()
+
+from rdkit import Chem
+from rdkit.Chem.MolStandardize import rdMolStandardize
 
 logger = logging.getLogger(__name__)
 
@@ -56,7 +59,9 @@ def run_both_engines(SMILES, SMIRKS):
         set(
             [
                 normalize_smiles(str(x))
-                for x in FormatConverter.sanitize_smiles([str(s) for s in all_rdkit_prods])[0]
+                for x in FormatConverter.sanitize_smiles(
+                    [str(s) for s in all_rdkit_prods]
+                )[0]
             ]
         )
     )
@@ -80,7 +85,8 @@ def migration(request):
                 url="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1"
             )
             ALL_SMILES = [
-                cs.smiles for cs in CompoundStructure.objects.filter(compound__package=BBD)
+                cs.smiles
+                for cs in CompoundStructure.objects.filter(compound__package=BBD)
             ]
             RULES = SimpleAmbitRule.objects.filter(package=BBD)
 
@@ -136,7 +142,9 @@ def migration(request):
             )
 
         for r in migration_status["results"]:
-            r["detail_url"] = r["detail_url"].replace("http://localhost:8000", s.SERVER_URL)
+            r["detail_url"] = r["detail_url"].replace(
+                "http://localhost:8000", s.SERVER_URL
+            )
 
         context.update(**migration_status)
 
@@ -144,6 +152,8 @@ def migration(request):
 
 
 def migration_detail(request, package_uuid, rule_uuid):
+    current_user = _anonymous_or_real(request)
+
     if request.method == "GET":
         context = get_base_context(request)
 
@@ -225,7 +235,9 @@ def compare(request):
         context["smirks"] = (
             "[#1,#6:6][#7;X3;!$(NC1CC1)!$([N][C]=O)!$([!#8]CNC=O):1]([#1,#6:7])[#6;A;X4:2][H:3]>>[#1,#6:6][#7;X3:1]([#1,#6:7])[H:3].[#6;A:2]=O"
         )
-        context["smiles"] = "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N"
+        context["smiles"] = (
+            "C(CC(=O)N[C@@H](CS[Se-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N"
+        )
         return render(request, "compare.html", context)
 
     elif request.method == "POST":

public/admin.py

@@ -1 +0,0 @@
-# Register your models here.

public/apps.py

@@ -1,6 +0,0 @@
-from django.apps import AppConfig
-
-
-class PublicConfig(AppConfig):
-    default_auto_field = "django.db.models.BigAutoField"
-    name = "public"

public/migrations/0001_initial.py

@@ -1,56 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-29 13:32
-
-import django.utils.timezone
-import model_utils.fields
-import uuid
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    initial = True
-
-    dependencies = []
-
-    operations = [
-        migrations.CreateModel(
-            name="Package",
-            fields=[
-                (
-                    "id",
-                    models.BigAutoField(
-                        auto_created=True, primary_key=True, serialize=False, verbose_name="ID"
-                    ),
-                ),
-                (
-                    "created",
-                    model_utils.fields.AutoCreatedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="created"
-                    ),
-                ),
-                (
-                    "modified",
-                    model_utils.fields.AutoLastModifiedField(
-                        default=django.utils.timezone.now, editable=False, verbose_name="modified"
-                    ),
-                ),
-                (
-                    "uuid",
-                    models.UUIDField(
-                        default=uuid.uuid4, unique=True, verbose_name="UUID of this object"
-                    ),
-                ),
-                ("name", models.TextField(default="no name", verbose_name="Name")),
-                (
-                    "description",
-                    models.TextField(default="no description", verbose_name="Descriptions"),
-                ),
-                ("url", models.TextField(null=True, unique=True, verbose_name="URL")),
-                ("kv", models.JSONField(blank=True, default=dict, null=True)),
-                ("reviewed", models.BooleanField(default=False, verbose_name="Reviewstatus")),
-            ],
-            options={
-                "db_table": "epdb_package",
-                "managed": False,
-            },
-        ),
-    ]

public/migrations/0002_alter_package_options.py

@@ -1,16 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-29 18:39
-
-from django.db import migrations
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("public", "0001_initial"),
-    ]
-
-    operations = [
-        migrations.AlterModelOptions(
-            name="package",
-            options={},
-        ),
-    ]

public/migrations/0003_package_license.py

@@ -1,25 +0,0 @@
-# Generated by Django 5.2.7 on 2025-10-29 18:40
-
-import django.db.models.deletion
-from django.db import migrations, models
-
-
-class Migration(migrations.Migration):
-    dependencies = [
-        ("epdb", "0010_alter_userpackagepermission_package_and_more"),
-        ("public", "0002_alter_package_options"),
-    ]
-
-    operations = [
-        migrations.AddField(
-            model_name="package",
-            name="license",
-            field=models.ForeignKey(
-                blank=True,
-                null=True,
-                on_delete=django.db.models.deletion.SET_NULL,
-                to="epdb.license",
-                verbose_name="License",
-            ),
-        ),
-    ]

public/models.py

@@ -1,6 +0,0 @@
-from epdb.models import AbstractPackage
-
-
-class Package(AbstractPackage):
-    class Meta:
-        db_table = "epdb_package"

public/tests.py

@@ -1 +0,0 @@
-# Create your tests here.

public/views.py

@@ -1 +0,0 @@
-# Create your views here.

pyproject.toml

@@ -27,10 +27,11 @@ dependencies = [
     "scikit-learn>=1.6.1",
     "sentry-sdk[django]>=2.32.0",
     "setuptools>=80.8.0",
+    "polars==1.35.1",
 ]
 
 [tool.uv.sources]
-enviformer = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git", rev = "v0.1.2" }
+enviformer = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git", rev = "v0.1.4" }
 envipy-plugins = { git = "ssh://git@git.envipath.com/enviPath/enviPy-plugins.git", rev = "v0.1.0" }
 envipy-additional-information = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git", rev = "v0.1.7"}
 envipy-ambit = { git = "ssh://git@git.envipath.com/enviPath/enviPy-ambit.git" }

templates/framework.html

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

tests/test_dataset.py

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

tests/test_enviformer.py

@@ -1,15 +1,10 @@
 from collections import defaultdict
 from datetime import datetime
 from tempfile import TemporaryDirectory
-
-from django.conf import settings as s
 from django.test import TestCase, tag
-
 from epdb.logic import PackageManager
-from epdb.models import EnviFormer, Setting, User
+from epdb.models import User, EnviFormer, Package, Setting
-from epdb.tasks import predict, predict_simple
+from epdb.tasks import predict_simple, predict
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 def measure_predict(mod, pathway_pk=None):
@@ -47,13 +42,11 @@ class EnviFormerTest(TestCase):
                 threshold = float(0.5)
                 data_package_objs = [self.BBD_SUBSET]
                 eval_packages_objs = [self.BBD_SUBSET]
-                mod = EnviFormer.create(
+                mod = EnviFormer.create(self.package, data_package_objs, threshold=threshold)
-                    self.package, data_package_objs, eval_packages_objs, threshold=threshold
-                )
 
                 mod.build_dataset()
                 mod.build_model()
-                mod.evaluate_model(True, eval_packages_objs)
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
 
                 mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
 
@@ -62,12 +55,9 @@ class EnviFormerTest(TestCase):
             with self.settings(MODEL_DIR=tmpdir):
                 threshold = float(0.5)
                 data_package_objs = [self.BBD_SUBSET]
-                eval_packages_objs = [self.BBD_SUBSET]
                 mods = []
                 for _ in range(4):
-                    mod = EnviFormer.create(
+                    mod = EnviFormer.create(self.package, data_package_objs, threshold=threshold)
-                        self.package, data_package_objs, eval_packages_objs, threshold=threshold
-                    )
                     mod.build_dataset()
                     mod.build_model()
                     mods.append(mod)
@@ -78,15 +68,11 @@ class EnviFormerTest(TestCase):
 
                 # Test pathway prediction
                 times = [measure_predict(mods[1], self.BBD_SUBSET.pathways[0].pk) for _ in range(5)]
-                print(
+                print(f"First pathway prediction took {times[0]} seconds, subsequent ones took {times[1:]}")
-                    f"First pathway prediction took {times[0]} seconds, subsequent ones took {times[1:]}"
-                )
 
                 # Test eviction by performing three prediction with every model, twice.
                 times = defaultdict(list)
-                for _ in range(
+                for _ in range(2):  # Eviction should cause the second iteration here to have to reload the models
-                    2
-                ):  # Eviction should cause the second iteration here to have to reload the models
                     for mod in mods:
                         for _ in range(3):
                             times[mod.pk].append(measure_predict(mod))

tests/test_model.py

@@ -1,13 +1,10 @@
 from tempfile import TemporaryDirectory
 
 import numpy as np
-from django.conf import settings as s
 from django.test import TestCase
 
 from epdb.logic import PackageManager
-from epdb.models import MLRelativeReasoning, User
+from epdb.models import User, MLRelativeReasoning, Package, RuleBasedRelativeReasoning
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class ModelTest(TestCase):
@@ -20,7 +17,7 @@ class ModelTest(TestCase):
         cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
         cls.BBD_SUBSET = Package.objects.get(name="Fixtures")
 
-    def test_smoke(self):
+    def test_mlrr(self):
         with TemporaryDirectory() as tmpdir:
             with self.settings(MODEL_DIR=tmpdir):
                 threshold = float(0.5)
@@ -38,21 +35,9 @@ class ModelTest(TestCase):
                     description="Created MLRelativeReasoning in Testcase",
                 )
 
-                # mod = RuleBasedRelativeReasoning.create(
-                #     self.package,
-                #     rule_package_objs,
-                #     data_package_objs,
-                #     eval_packages_objs,
-                #     threshold=threshold,
-                #     min_count=5,
-                #     max_count=0,
-                #     name='ECC - BBD - 0.5',
-                #     description='Created MLRelativeReasoning in Testcase',
-                # )
-
                 mod.build_dataset()
                 mod.build_model()
-                mod.evaluate_model(True, eval_packages_objs)
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
 
                 results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
 
@@ -73,3 +58,57 @@ class ModelTest(TestCase):
 
                 # from pprint import pprint
                 # pprint(mod.eval_results)
+
+    def test_applicability(self):
+        with TemporaryDirectory() as tmpdir:
+            with self.settings(MODEL_DIR=tmpdir):
+                threshold = float(0.5)
+
+                rule_package_objs = [self.BBD_SUBSET]
+                data_package_objs = [self.BBD_SUBSET]
+                eval_packages_objs = [self.BBD_SUBSET]
+
+                mod = MLRelativeReasoning.create(
+                    self.package,
+                    rule_package_objs,
+                    data_package_objs,
+                    threshold=threshold,
+                    name="ECC - BBD - 0.5",
+                    description="Created MLRelativeReasoning in Testcase",
+                    build_app_domain=True,  # To test the applicability domain this must be True
+                    app_domain_num_neighbours=5,
+                    app_domain_local_compatibility_threshold=0.5,
+                    app_domain_reliability_threshold=0.5,
+                )
+
+                mod.build_dataset()
+                mod.build_model()
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
+
+                results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
+
+    def test_rbrr(self):
+        with TemporaryDirectory() as tmpdir:
+            with self.settings(MODEL_DIR=tmpdir):
+                threshold = float(0.5)
+
+                rule_package_objs = [self.BBD_SUBSET]
+                data_package_objs = [self.BBD_SUBSET]
+                eval_packages_objs = [self.BBD_SUBSET]
+
+                mod = RuleBasedRelativeReasoning.create(
+                    self.package,
+                    rule_package_objs,
+                    data_package_objs,
+                    threshold=threshold,
+                    min_count=5,
+                    max_count=0,
+                    name='ECC - BBD - 0.5',
+                    description='Created MLRelativeReasoning in Testcase',
+                )
+
+                mod.build_dataset()
+                mod.build_model()
+                mod.evaluate_model(True, eval_packages_objs, n_splits=2)
+
+                results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")

tests/test_multigen_eval.py

@@ -1,12 +1,8 @@
-from django.conf import settings as s
 from django.test import TestCase
 from networkx.utils.misc import graphs_equal
-
 from epdb.logic import PackageManager, SPathway
-from epdb.models import Pathway, User
+from epdb.models import Pathway, User, Package
-from utilities.ml import graph_from_pathway, multigen_eval, pathway_edit_eval
+from utilities.ml import multigen_eval, pathway_edit_eval, graph_from_pathway
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class MultiGenTest(TestCase):

tests/test_simpleambitrule.py

@@ -1,10 +1,9 @@
-from unittest.mock import MagicMock, PropertyMock, patch
+from unittest.mock import patch, MagicMock, PropertyMock
 
-from django.conf import settings as s
 from django.test import TestCase
 
 from epdb.logic import PackageManager
-from epdb.models import SimpleAmbitRule, User
+from epdb.models import User, SimpleAmbitRule
 
 
 class SimpleAmbitRuleTest(TestCase):
@@ -210,7 +209,7 @@ class SimpleAmbitRuleTest(TestCase):
 
         self.assertEqual(rule.products_smarts, expected_products)
 
-    @patch(f"{s.PACKAGE_MODULE_PATH}.objects")
+    @patch("epdb.models.Package.objects")
     def test_related_reactions_property(self, mock_package_objects):
         """Test related_reactions property returns correct queryset."""
         mock_qs = MagicMock()

tests/views/test_model_views.py

@@ -1,11 +1,9 @@
-from django.conf import settings as s
 from django.test import TestCase, override_settings
 from django.urls import reverse
+from django.conf import settings as s
 
 from epdb.logic import UserManager
-from epdb.models import User
+from epdb.models import Package, User
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 @override_settings(MODEL_DIR=s.FIXTURE_DIRS[0] / "models", CELERY_TASK_ALWAYS_EAGER=True)

tests/views/test_package_views.py

@@ -4,9 +4,7 @@ from django.test import TestCase, tag
 from django.urls import reverse
 
 from epdb.logic import UserManager
-from epdb.models import Group, GroupPackagePermission, Permission, UserPackagePermission
+from epdb.models import Package, UserPackagePermission, Permission, GroupPackagePermission, Group
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class PackageViewTest(TestCase):

tests/views/test_pathway_views.py

@@ -1,11 +1,9 @@
-from django.conf import settings as s
 from django.test import TestCase, override_settings
 from django.urls import reverse
+from django.conf import settings as s
 
-from epdb.logic import PackageManager, UserManager
+from epdb.logic import UserManager, PackageManager
-from epdb.models import Edge, Pathway
+from epdb.models import Pathway, Edge
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 @override_settings(MODEL_DIR=s.FIXTURE_DIRS[0] / "models", CELERY_TASK_ALWAYS_EAGER=True)

tests/views/test_reaction_views.py

@@ -1,12 +1,9 @@
-from django.conf import settings as s
 from django.test import TestCase
 from django.urls import reverse
-from envipy_additional_information import Interval, Temperature
+from envipy_additional_information import Temperature, Interval
 
-from epdb.logic import PackageManager, UserManager
+from epdb.logic import UserManager, PackageManager
-from epdb.models import ExternalDatabase, Reaction, Scenario
+from epdb.models import Reaction, Scenario, ExternalDatabase
-
-Package = s.GET_PACKAGE_MODEL()
 
 
 class ReactionViewTest(TestCase):

tests/views/test_user_views.py

@@ -1,11 +1,8 @@
-from django.conf import settings as s
 from django.test import TestCase
-from django.urls import reverse
 
 from epdb.logic import PackageManager
-from epdb.models import User
+from epdb.models import Package, User
-
+from django.urls import reverse
-Package = s.GET_PACKAGE_MODEL()
 
 
 class UserViewTest(TestCase):

utilities/chem.py

@@ -7,7 +7,7 @@ from typing import List, Optional, Dict, TYPE_CHECKING
 from indigo import Indigo, IndigoException, IndigoObject
 from indigo.renderer import IndigoRenderer
 from rdkit import Chem, rdBase
-from rdkit.Chem import MACCSkeys, Descriptors
+from rdkit.Chem import MACCSkeys, Descriptors, rdFingerprintGenerator
 from rdkit.Chem import rdChemReactions
 from rdkit.Chem.Draw import rdMolDraw2D
 from rdkit.Chem.MolStandardize import rdMolStandardize
@@ -107,6 +107,13 @@ class FormatConverter(object):
         bitvec = MACCSkeys.GenMACCSKeys(mol)
         return bitvec.ToList()
 
+    @staticmethod
+    def morgan(smiles, radius=3, fpSize=2048):
+        finger_gen = rdFingerprintGenerator.GetMorganGenerator(radius=radius, fpSize=fpSize)
+        mol = Chem.MolFromSmiles(smiles)
+        fp = finger_gen.GetFingerprint(mol)
+        return fp.ToList()
+
     @staticmethod
     def get_functional_groups(smiles: str) -> List[str]:
         res = list()

utilities/decorators.py

@@ -1,12 +1,10 @@
 # decorators.py
 from functools import wraps
 
-from django.conf import settings as s
 from django.shortcuts import get_object_or_404
 
 from epdb.logic import PackageManager
-
+from epdb.models import Package
-Package = s.GET_PACKAGE_MODEL()
 
 # Map HTTP methods to required permissions
 DEFAULT_METHOD_PERMISSIONS = {

utilities/misc.py

@@ -11,7 +11,6 @@ from enum import Enum
 from types import NoneType
 from typing import Any, Dict, List
 
-from django.conf import settings as s
 from django.db import transaction
 from envipy_additional_information import NAME_MAPPING, EnviPyModel, Interval
 from pydantic import BaseModel, HttpUrl
@@ -27,6 +26,7 @@ from epdb.models import (
     License,
     MLRelativeReasoning,
     Node,
+    Package,
     ParallelRule,
     Pathway,
     PluginModel,
@@ -41,8 +41,6 @@ from epdb.models import (
 )
 from utilities.chem import FormatConverter
 
-Package = s.GET_PACKAGE_MODEL()
-
 logger = logging.getLogger(__name__)
 
 

utilities/ml.py

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

uv.lock

@@ -1,6 +1,10 @@
 version = 1
-revision = 3
+revision = 2
 requires-python = ">=3.12"
+resolution-markers = [
+    "sys_platform == 'linux' or sys_platform == 'win32'",
+    "sys_platform != 'linux' and sys_platform != 'win32'",
+]
 
 [[package]]
 name = "aiohappyeyeballs"
@@ -176,6 +180,19 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/c9/af/0dcccc7fdcdf170f9a1585e5e96b6fb0ba1749ef6be8c89a6202284759bd/celery-5.5.3-py3-none-any.whl", hash = "sha256:0b5761a07057acee94694464ca482416b959568904c9dfa41ce8413a7d65d525", size = 438775, upload-time = "2025-06-01T11:08:09.94Z" },
 ]
 
+[[package]]
+name = "celery-stubs"
+version = "0.1.3"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "mypy" },
+    { name = "typing-extensions" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/98/14/b853ada8706a3a301396566b6dd405d1cbb24bff756236a12a01dbe766a4/celery-stubs-0.1.3.tar.gz", hash = "sha256:0fb5345820f8a2bd14e6ffcbef2d10181e12e40f8369f551d7acc99d8d514919", size = 46583, upload-time = "2023-02-10T02:20:11.837Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/1c/7a/4ab2347d13f1f59d10a7337feb9beb002664119f286036785284c6bec150/celery_stubs-0.1.3-py3-none-any.whl", hash = "sha256:dfb9ad27614a8af028b2055bb4a4ae99ca5e9a8d871428a506646d62153218d7", size = 89085, upload-time = "2023-02-10T02:20:09.409Z" },
+]
+
 [[package]]
 name = "certifi"
 version = "2025.10.5"
@@ -525,13 +542,14 @@ wheels = [
 [[package]]
 name = "enviformer"
 version = "0.1.0"
-source = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.2#3f28f60cfa1df814cf7559303b5130933efa40ae" }
+source = { git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.4#7094be5767748fd63d4a84a5d71f06cf02ba07f3" }
 dependencies = [
     { name = "joblib" },
     { name = "lightning" },
     { name = "pytorch-lightning" },
     { name = "scikit-learn" },
-    { name = "torch" },
+    { name = "torch", version = "2.8.0", source = { registry = "https://pypi.org/simple" }, marker = "sys_platform != 'linux' and sys_platform != 'win32'" },
+    { name = "torch", version = "2.8.0+cu128", source = { registry = "https://download.pytorch.org/whl/cu128" }, marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
 ]
 
 [[package]]
@@ -546,7 +564,6 @@ dependencies = [
     { name = "django-ninja" },
     { name = "django-oauth-toolkit" },
     { name = "django-polymorphic" },
-    { name = "django-stubs" },
     { name = "enviformer" },
     { name = "envipy-additional-information" },
     { name = "envipy-ambit" },
@@ -554,6 +571,7 @@ dependencies = [
     { name = "epam-indigo" },
     { name = "gunicorn" },
     { name = "networkx" },
+    { name = "polars" },
     { name = "psycopg2-binary" },
     { name = "python-dotenv" },
     { name = "rdkit" },
@@ -566,6 +584,8 @@ dependencies = [
 
 [package.optional-dependencies]
 dev = [
+    { name = "celery-stubs" },
+    { name = "django-stubs" },
     { name = "poethepoet" },
     { name = "pre-commit" },
     { name = "ruff" },
@@ -577,15 +597,16 @@ ms-login = [
 [package.metadata]
 requires-dist = [
     { name = "celery", specifier = ">=5.5.2" },
+    { name = "celery-stubs", marker = "extra == 'dev'", specifier = "==0.1.3" },
     { name = "django", specifier = ">=5.2.1" },
     { name = "django-extensions", specifier = ">=4.1" },
     { name = "django-model-utils", specifier = ">=5.0.0" },
     { name = "django-ninja", specifier = ">=1.4.1" },
     { name = "django-oauth-toolkit", specifier = ">=3.0.1" },
     { name = "django-polymorphic", specifier = ">=4.1.0" },
-    { name = "django-stubs", specifier = ">=5.2.4" },
+    { name = "django-stubs", marker = "extra == 'dev'", specifier = ">=5.2.4" },
-    { name = "enviformer", git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.2" },
+    { name = "enviformer", git = "ssh://git@git.envipath.com/enviPath/enviformer.git?rev=v0.1.4" },
-    { name = "envipy-additional-information", git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.4" },
+    { name = "envipy-additional-information", git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.7" },
     { name = "envipy-ambit", git = "ssh://git@git.envipath.com/enviPath/enviPy-ambit.git" },
     { name = "envipy-plugins", git = "ssh://git@git.envipath.com/enviPath/enviPy-plugins.git?rev=v0.1.0" },
     { name = "epam-indigo", specifier = ">=1.30.1" },
@@ -593,6 +614,7 @@ requires-dist = [
     { name = "msal", marker = "extra == 'ms-login'", specifier = ">=1.33.0" },
     { name = "networkx", specifier = ">=3.4.2" },
     { name = "poethepoet", marker = "extra == 'dev'", specifier = ">=0.37.0" },
+    { name = "polars", specifier = "==1.35.1" },
     { name = "pre-commit", marker = "extra == 'dev'", specifier = ">=4.3.0" },
     { name = "psycopg2-binary", specifier = ">=2.9.10" },
     { name = "python-dotenv", specifier = ">=1.1.0" },
@@ -608,8 +630,8 @@ provides-extras = ["ms-login", "dev"]
 
 [[package]]
 name = "envipy-additional-information"
-version = "0.1.0"
+version = "0.1.7"
-source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.4#4da604090bf7cf1f3f552d69485472dbc623030a" }
+source = { git = "ssh://git@git.envipath.com/enviPath/enviPy-additional-information.git?rev=v0.1.7#d02a5d5e6a931e6565ea86127813acf7e4b33a30" }
 dependencies = [
     { name = "pydantic" },
 ]
@@ -865,7 +887,8 @@ dependencies = [
     { name = "packaging" },
     { name = "pytorch-lightning" },
     { name = "pyyaml" },
-    { name = "torch" },
+    { name = "torch", version = "2.8.0", source = { registry = "https://pypi.org/simple" }, marker = "sys_platform != 'linux' and sys_platform != 'win32'" },
+    { name = "torch", version = "2.8.0+cu128", source = { registry = "https://download.pytorch.org/whl/cu128" }, marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
     { name = "torchmetrics" },
     { name = "tqdm" },
     { name = "typing-extensions" },
@@ -1074,6 +1097,47 @@ wheels = [
     { url = "https://files.pythonhosted.org/packages/b7/da/7d22601b625e241d4f23ef1ebff8acfc60da633c9e7e7922e24d10f592b3/multidict-6.7.0-py3-none-any.whl", hash = "sha256:394fc5c42a333c9ffc3e421a4c85e08580d990e08b99f6bf35b4132114c5dcb3", size = 12317, upload-time = "2025-10-06T14:52:29.272Z" },
 ]
 
+[[package]]
+name = "mypy"
+version = "1.18.2"
+source = { registry = "https://pypi.org/simple" }
+dependencies = [
+    { name = "mypy-extensions" },
+    { name = "pathspec" },
+    { name = "typing-extensions" },
+]
+sdist = { url = "https://files.pythonhosted.org/packages/c0/77/8f0d0001ffad290cef2f7f216f96c814866248a0b92a722365ed54648e7e/mypy-1.18.2.tar.gz", hash = "sha256:06a398102a5f203d7477b2923dda3634c36727fa5c237d8f859ef90c42a9924b", size = 3448846, upload-time = "2025-09-19T00:11:10.519Z" }
+wheels = [
+    { url = "https://files.pythonhosted.org/packages/07/06/dfdd2bc60c66611dd8335f463818514733bc763e4760dee289dcc33df709/mypy-1.18.2-cp312-cp312-macosx_10_13_x86_64.whl", hash = "sha256:33eca32dd124b29400c31d7cf784e795b050ace0e1f91b8dc035672725617e34", size = 12908273, upload-time = "2025-09-19T00:10:58.321Z" },
+    { url = "https://files.pythonhosted.org/packages/81/14/6a9de6d13a122d5608e1a04130724caf9170333ac5a924e10f670687d3eb/mypy-1.18.2-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:a3c47adf30d65e89b2dcd2fa32f3aeb5e94ca970d2c15fcb25e297871c8e4764", size = 11920910, upload-time = "2025-09-19T00:10:20.043Z" },
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+version = "1.1.0"
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+]
+
 [[package]]
 name = "networkx"
 version = "3.5"
@@ -1192,7 +1256,7 @@ name = "nvidia-cudnn-cu12"
 version = "9.10.2.21"
 source = { registry = "https://pypi.org/simple" }
 dependencies = [
-    { name = "nvidia-cublas-cu12" },
+    { name = "nvidia-cublas-cu12", marker = "sys_platform == 'linux' or sys_platform == 'win32'" },
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