[Chore] Linted Files (#150)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#150

envipath/__init__.py

@@ -2,4 +2,4 @@
 # Django starts so that shared_task will use this app.
 from .celery import app as celery_app
 
-__all__ = ('celery_app',)
+__all__ = ("celery_app",)

envipath/api.py

@@ -4,8 +4,6 @@ from ninja import NinjaAPI
 
 api = NinjaAPI()
 
-from ninja import NinjaAPI
-
 api_v1 = NinjaAPI(title="API V1 Docs", urls_namespace="api-v1")
 api_legacy = NinjaAPI(title="Legacy API Docs", urls_namespace="api-legacy")
 

envipath/asgi.py

@@ -11,6 +11,6 @@ import os
 
 from django.core.asgi import get_asgi_application
 
-os.environ.setdefault('DJANGO_SETTINGS_MODULE', 'envipath.settings')
+os.environ.setdefault("DJANGO_SETTINGS_MODULE", "envipath.settings")
 
 application = get_asgi_application()

envipath/celery.py

@@ -4,15 +4,15 @@ from celery import Celery
 from celery.signals import setup_logging
 
 # Set the default Django settings module for the 'celery' program.
-os.environ.setdefault('DJANGO_SETTINGS_MODULE', 'envipath.settings')
+os.environ.setdefault("DJANGO_SETTINGS_MODULE", "envipath.settings")
 
-app = Celery('envipath')
+app = Celery("envipath")
 
 # Using a string here means the worker doesn't have to serialize
 # the configuration object to child processes.
 # - namespace='CELERY' means all celery-related configuration keys
 #   should have a `CELERY_` prefix.
-app.config_from_object('django.conf:settings', namespace='CELERY')
+app.config_from_object("django.conf:settings", namespace="CELERY")
 
 
 @setup_logging.connect

envipath/urls.py

@@ -14,6 +14,7 @@ Including another URLconf
     1. Import the include() function: from django.urls import include, path
     2. Add a URL to urlpatterns:  path('blog/', include('blog.urls'))
 """
+
 from django.conf import settings as s
 from django.contrib import admin
 from django.urls import include, path
@@ -21,7 +22,6 @@ from django.urls import include, path
 from .api import api_v1, api_legacy
 
 urlpatterns = [
-
     path("", include("epdb.urls")),
     path("", include("migration.urls")),
     path("admin/", admin.site.urls),

envipath/wsgi.py

@@ -11,6 +11,6 @@ import os
 
 from django.core.wsgi import get_wsgi_application
 
-os.environ.setdefault('DJANGO_SETTINGS_MODULE', 'envipath.settings')
+os.environ.setdefault("DJANGO_SETTINGS_MODULE", "envipath.settings")
 
 application = get_wsgi_application()

epdb/admin.py

@@ -18,7 +18,7 @@ from .models import (
     Scenario,
     Setting,
     ExternalDatabase,
-    ExternalIdentifier
+    ExternalIdentifier,
 )
 
 
@@ -39,7 +39,7 @@ class GroupPackagePermissionAdmin(admin.ModelAdmin):
 
 
 class EPAdmin(admin.ModelAdmin):
-    search_fields = ['name', 'description']
+    search_fields = ["name", "description"]
 
 
 class PackageAdmin(EPAdmin):

epdb/api.py

@@ -21,7 +21,7 @@ class BearerTokenAuth(HttpBearer):
 def _anonymous_or_real(request):
     if request.user.is_authenticated and not request.user.is_anonymous:
         return request.user
-    return get_user_model().objects.get(username='anonymous')
+    return get_user_model().objects.get(username="anonymous")
 
 
 router = Router(auth=BearerTokenAuth())
@@ -85,7 +85,9 @@ def get_package(request, package_uuid):
     try:
         return PackageManager.get_package_by_id(request.auth, package_id=package_uuid)
     except ValueError:
-        return 403, {'message': f'Getting Package with id  {package_uuid} failed due to insufficient rights!'}
+        return 403, {
+            "message": f"Getting Package with id {package_uuid} failed due to insufficient rights!"
+        }
 
 
 @router.get("/compound", response={200: List[CompoundSchema], 403: Error})
@@ -97,7 +99,9 @@ def get_compounds(request):
     return qs
 
 
-@router.get("/package/{uuid:package_uuid}/compound", response={200: List[CompoundSchema], 403: Error})
+@router.get(
+    "/package/{uuid:package_uuid}/compound", response={200: List[CompoundSchema], 403: Error}
+)
 @paginate
 def get_package_compounds(request, package_uuid):
     try:
@@ -105,4 +109,5 @@ def get_package_compounds(request, package_uuid):
         return Compound.objects.filter(package=p)
     except ValueError:
         return 403, {
-            'message': f'Getting Compounds for Package with id  {package_uuid} failed due to insufficient rights!'}
+            "message": f"Getting Compounds for Package with id {package_uuid} failed due to insufficient rights!"
+        }

epdb/apps.py

@@ -2,8 +2,8 @@ from django.apps import AppConfig
 
 
 class EPDBConfig(AppConfig):
-    default_auto_field = 'django.db.models.BigAutoField'
-    name = 'epdb'
+    default_auto_field = "django.db.models.BigAutoField"
+    name = "epdb"
 
     def ready(self):
         import epdb.signals  # noqa: F401

epdb/forms.py

@@ -1,5 +0,0 @@
-from django import forms
-
-
-class EmailLoginForm(forms.Form):
-    email = forms.EmailField()

epdb/management/commands/bootstrap.py

@@ -5,32 +5,49 @@ from django.core.management.base import BaseCommand
 from django.db import transaction
 
 from epdb.logic import UserManager, GroupManager, PackageManager, SettingManager
-from epdb.models import UserSettingPermission, MLRelativeReasoning, EnviFormer, Permission, User, ExternalDatabase
+from epdb.models import (
+    UserSettingPermission,
+    MLRelativeReasoning,
+    EnviFormer,
+    Permission,
+    User,
+    ExternalDatabase,
+)
 
 
 class Command(BaseCommand):
-
     def create_users(self):
-
         # Anonymous User
-        if not User.objects.filter(email='anon@envipath.com').exists():
-            anon = UserManager.create_user("anonymous", "anon@envipath.com", "SuperSafe",
-                                           is_active=True, add_to_group=False, set_setting=False)
+        if not User.objects.filter(email="anon@envipath.com").exists():
+            anon = UserManager.create_user(
+                "anonymous",
+                "anon@envipath.com",
+                "SuperSafe",
+                is_active=True,
+                add_to_group=False,
+                set_setting=False,
+            )
         else:
-            anon = User.objects.get(email='anon@envipath.com')
+            anon = User.objects.get(email="anon@envipath.com")
 
         # Admin User
-        if not User.objects.filter(email='admin@envipath.com').exists():
-            admin = UserManager.create_user("admin", "admin@envipath.com", "SuperSafe",
-                                            is_active=True, add_to_group=False, set_setting=False)
+        if not User.objects.filter(email="admin@envipath.com").exists():
+            admin = UserManager.create_user(
+                "admin",
+                "admin@envipath.com",
+                "SuperSafe",
+                is_active=True,
+                add_to_group=False,
+                set_setting=False,
+            )
             admin.is_staff = True
             admin.is_superuser = True
             admin.save()
         else:
-            admin = User.objects.get(email='admin@envipath.com')
+            admin = User.objects.get(email="admin@envipath.com")
 
         # System Group
-        g = GroupManager.create_group(admin, 'enviPath Users', 'All enviPath Users')
+        g = GroupManager.create_group(admin, "enviPath Users", "All enviPath Users")
         g.public = True
         g.save()
 
@@ -43,14 +60,20 @@ class Command(BaseCommand):
         admin.default_group = g
         admin.save()
 
-        if not User.objects.filter(email='user0@envipath.com').exists():
-            user0 = UserManager.create_user("user0", "user0@envipath.com", "SuperSafe",
-                                            is_active=True, add_to_group=False, set_setting=False)
+        if not User.objects.filter(email="user0@envipath.com").exists():
+            user0 = UserManager.create_user(
+                "user0",
+                "user0@envipath.com",
+                "SuperSafe",
+                is_active=True,
+                add_to_group=False,
+                set_setting=False,
+            )
             user0.is_staff = True
             user0.is_superuser = True
             user0.save()
         else:
-            user0 = User.objects.get(email='user0@envipath.com')
+            user0 = User.objects.get(email="user0@envipath.com")
 
         g.user_member.add(user0)
         g.save()
@@ -61,18 +84,20 @@ class Command(BaseCommand):
         return anon, admin, g, user0
 
     def import_package(self, data, owner):
-        return PackageManager.import_legacy_package(data, owner, keep_ids=True, add_import_timestamp=False, trust_reviewed=True)
+        return PackageManager.import_legacy_package(
+            data, owner, keep_ids=True, add_import_timestamp=False, trust_reviewed=True
+        )
 
     def create_default_setting(self, owner, packages):
         s = SettingManager.create_setting(
             owner,
-            name='Global Default Setting',
-            description='Global Default Setting containing BBD Rules and Max 30 Nodes and Max Depth of 8',
+            name="Global Default Setting",
+            description="Global Default Setting containing BBD Rules and Max 30 Nodes and Max Depth of 8",
             max_nodes=30,
             max_depth=5,
             rule_packages=packages,
             model=None,
-            model_threshold=None
+            model_threshold=None,
         )
 
         return s
@@ -84,54 +109,51 @@ class Command(BaseCommand):
         """
         databases = [
             {
-                'name': 'PubChem Compound',
-                'full_name': 'PubChem Compound Database',
-                'description': 'Chemical database of small organic molecules',
-                'base_url': 'https://pubchem.ncbi.nlm.nih.gov',
-                'url_pattern': 'https://pubchem.ncbi.nlm.nih.gov/compound/{id}'
+                "name": "PubChem Compound",
+                "full_name": "PubChem Compound Database",
+                "description": "Chemical database of small organic molecules",
+                "base_url": "https://pubchem.ncbi.nlm.nih.gov",
+                "url_pattern": "https://pubchem.ncbi.nlm.nih.gov/compound/{id}",
             },
             {
-                'name': 'PubChem Substance',
-                'full_name': 'PubChem Substance Database',
-                'description': 'Database of chemical substances',
-                'base_url': 'https://pubchem.ncbi.nlm.nih.gov',
-                'url_pattern': 'https://pubchem.ncbi.nlm.nih.gov/substance/{id}'
+                "name": "PubChem Substance",
+                "full_name": "PubChem Substance Database",
+                "description": "Database of chemical substances",
+                "base_url": "https://pubchem.ncbi.nlm.nih.gov",
+                "url_pattern": "https://pubchem.ncbi.nlm.nih.gov/substance/{id}",
             },
             {
-                'name': 'ChEBI',
-                'full_name': 'Chemical Entities of Biological Interest',
-                'description': 'Dictionary of molecular entities',
-                'base_url': 'https://www.ebi.ac.uk/chebi',
-                'url_pattern': 'https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:{id}'
+                "name": "ChEBI",
+                "full_name": "Chemical Entities of Biological Interest",
+                "description": "Dictionary of molecular entities",
+                "base_url": "https://www.ebi.ac.uk/chebi",
+                "url_pattern": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:{id}",
             },
             {
-                'name': 'RHEA',
-                'full_name': 'RHEA Reaction Database',
-                'description': 'Comprehensive resource of biochemical reactions',
-                'base_url': 'https://www.rhea-db.org',
-                'url_pattern': 'https://www.rhea-db.org/rhea/{id}'
+                "name": "RHEA",
+                "full_name": "RHEA Reaction Database",
+                "description": "Comprehensive resource of biochemical reactions",
+                "base_url": "https://www.rhea-db.org",
+                "url_pattern": "https://www.rhea-db.org/rhea/{id}",
             },
             {
-                'name': 'KEGG Reaction',
-                'full_name': 'KEGG Reaction Database',
-                'description': 'Database of biochemical reactions',
-                'base_url': 'https://www.genome.jp',
-                'url_pattern': 'https://www.genome.jp/entry/{id}'
+                "name": "KEGG Reaction",
+                "full_name": "KEGG Reaction Database",
+                "description": "Database of biochemical reactions",
+                "base_url": "https://www.genome.jp",
+                "url_pattern": "https://www.genome.jp/entry/{id}",
             },
             {
-                'name': 'UniProt',
-                'full_name': 'MetaCyc Metabolic Pathway Database',
-                'description': 'UniProt is a freely accessible database of protein sequence and functional information',
-                'base_url': 'https://www.uniprot.org',
-                'url_pattern': 'https://www.uniprot.org/uniprotkb?query="{id}"'
-            }
+                "name": "UniProt",
+                "full_name": "MetaCyc Metabolic Pathway Database",
+                "description": "UniProt is a freely accessible database of protein sequence and functional information",
+                "base_url": "https://www.uniprot.org",
+                "url_pattern": 'https://www.uniprot.org/uniprotkb?query="{id}"',
+            },
         ]
 
         for db_info in databases:
-            ExternalDatabase.objects.get_or_create(
-                name=db_info['name'],
-                defaults=db_info
-            )
+            ExternalDatabase.objects.get_or_create(name=db_info["name"], defaults=db_info)
 
     @transaction.atomic
     def handle(self, *args, **options):
@@ -142,20 +164,24 @@ class Command(BaseCommand):
 
         # Import Packages
         packages = [
-            'EAWAG-BBD.json',
-            'EAWAG-SOIL.json',
-            'EAWAG-SLUDGE.json',
-            'EAWAG-SEDIMENT.json',
+            "EAWAG-BBD.json",
+            "EAWAG-SOIL.json",
+            "EAWAG-SLUDGE.json",
+            "EAWAG-SEDIMENT.json",
         ]
 
         mapping = {}
         for p in packages:
             print(f"Importing {p}...")
-            package_data = json.loads(open(s.BASE_DIR / 'fixtures' / 'packages' / '2025-07-18' / p, encoding='utf-8').read())
+            package_data = json.loads(
+                open(
+                    s.BASE_DIR / "fixtures" / "packages" / "2025-07-18" / p, encoding="utf-8"
+                ).read()
+            )
             imported_package = self.import_package(package_data, admin)
-            mapping[p.replace('.json', '')] = imported_package
+            mapping[p.replace(".json", "")] = imported_package
 
-        setting = self.create_default_setting(admin, [mapping['EAWAG-BBD']])
+        setting = self.create_default_setting(admin, [mapping["EAWAG-BBD"]])
         setting.public = True
         setting.save()
         setting.make_global_default()
@@ -171,26 +197,28 @@ class Command(BaseCommand):
             usp.save()
 
         # Create Model Package
-        pack = PackageManager.create_package(admin, "Public Prediction Models",
-                                             "Package to make Prediction Models publicly available")
+        pack = PackageManager.create_package(
+            admin,
+            "Public Prediction Models",
+            "Package to make Prediction Models publicly available",
+        )
         pack.reviewed = True
         pack.save()
 
         # Create RR
         ml_model = MLRelativeReasoning.create(
             package=pack,
-            rule_packages=[mapping['EAWAG-BBD']],
-            data_packages=[mapping['EAWAG-BBD']],
+            rule_packages=[mapping["EAWAG-BBD"]],
+            data_packages=[mapping["EAWAG-BBD"]],
             eval_packages=[],
             threshold=0.5,
-            name='ECC - BBD - T0.5',
-            description='ML Relative Reasoning',
+            name="ECC - BBD - T0.5",
+            description="ML Relative Reasoning",
         )
 
         ml_model.build_dataset()
         ml_model.build_model()
-        # ml_model.evaluate_model()
 
         # If available, create EnviFormerModel
         if s.ENVIFORMER_PRESENT:
-            enviFormer_model = EnviFormer.create(pack, 'EnviFormer - T0.5', 'EnviFormer Model with Threshold 0.5', 0.5)
+            EnviFormer.create(pack, "EnviFormer - T0.5", "EnviFormer Model with Threshold 0.5", 0.5)

epdb/management/commands/create_ml_models.py

@@ -12,11 +12,28 @@ class Command(BaseCommand):
     the below command would be used:
     `python manage.py create_ml_models enviformer mlrr -d bbd soil -e sludge
     """
+
     def add_arguments(self, parser):
-        parser.add_argument("model_names", nargs="+", type=str, help="The names of models to train. Options are: enviformer, mlrr")
-        parser.add_argument("-d", "--data-packages", nargs="+", type=str, help="Packages for training")
-        parser.add_argument("-e", "--eval-packages", nargs="*", type=str, help="Packages for evaluation", default=[])
-        parser.add_argument("-r", "--rule-packages", nargs="*", type=str, help="Rule Packages mandatory for MLRR", default=[])
+        parser.add_argument(
+            "model_names",
+            nargs="+",
+            type=str,
+            help="The names of models to train. Options are: enviformer, mlrr",
+        )
+        parser.add_argument(
+            "-d", "--data-packages", nargs="+", type=str, help="Packages for training"
+        )
+        parser.add_argument(
+            "-e", "--eval-packages", nargs="*", type=str, help="Packages for evaluation", default=[]
+        )
+        parser.add_argument(
+            "-r",
+            "--rule-packages",
+            nargs="*",
+            type=str,
+            help="Rule Packages mandatory for MLRR",
+            default=[],
+        )
 
     @transaction.atomic
     def handle(self, *args, **options):
@@ -28,7 +45,9 @@ class Command(BaseCommand):
             sludge = Package.objects.filter(name="EAWAG-SLUDGE")[0]
             sediment = Package.objects.filter(name="EAWAG-SEDIMENT")[0]
         except IndexError:
-            raise IndexError("Can't find correct packages. They should be created with the bootstrap command")
+            raise IndexError(
+                "Can't find correct packages. They should be created with the bootstrap command"
+            )
 
         def decode_packages(package_list):
             """Decode package strings into their respective packages"""
@@ -52,15 +71,27 @@ class Command(BaseCommand):
         data_packages = decode_packages(options["data_packages"])
         eval_packages = decode_packages(options["eval_packages"])
         rule_packages = decode_packages(options["rule_packages"])
-        for model_name in options['model_names']:
+        for model_name in options["model_names"]:
             model_name = model_name.lower()
             if model_name == "enviformer" and s.ENVIFORMER_PRESENT:
-                model = EnviFormer.create(pack, data_packages=data_packages, eval_packages=eval_packages, threshold=0.5,
-                                          name="EnviFormer - T0.5", description="EnviFormer transformer")
+                model = EnviFormer.create(
+                    pack,
+                    data_packages=data_packages,
+                    eval_packages=eval_packages,
+                    threshold=0.5,
+                    name="EnviFormer - T0.5",
+                    description="EnviFormer transformer",
+                )
             elif model_name == "mlrr":
-                model = MLRelativeReasoning.create(package=pack, rule_packages=rule_packages,
-                                                   data_packages=data_packages, eval_packages=eval_packages, threshold=0.5,
-                                                   name='ECC - BBD - T0.5', description='ML Relative Reasoning')
+                model = MLRelativeReasoning.create(
+                    package=pack,
+                    rule_packages=rule_packages,
+                    data_packages=data_packages,
+                    eval_packages=eval_packages,
+                    threshold=0.5,
+                    name="ECC - BBD - T0.5",
+                    description="ML Relative Reasoning",
+                )
             else:
                 raise ValueError(f"Cannot create model of type {model_name}, unknown model type")
             # Build the dataset for the model, train it, evaluate it and save it

epdb/management/commands/import_external_identifiers.py

@@ -1,57 +1,58 @@
 from csv import DictReader
 
 from django.core.management.base import BaseCommand
+from django.db import transaction
 
-from epdb.models import *
+from epdb.models import Compound, CompoundStructure, Reaction, ExternalDatabase, ExternalIdentifier
 
 
 class Command(BaseCommand):
     STR_TO_MODEL = {
-        'Compound': Compound,
-        'CompoundStructure': CompoundStructure,
-        'Reaction': Reaction,
+        "Compound": Compound,
+        "CompoundStructure": CompoundStructure,
+        "Reaction": Reaction,
     }
 
     STR_TO_DATABASE = {
-        'ChEBI': ExternalDatabase.objects.get(name='ChEBI'),
-        'RHEA': ExternalDatabase.objects.get(name='RHEA'),
-        'KEGG Reaction': ExternalDatabase.objects.get(name='KEGG Reaction'),
-        'PubChem Compound': ExternalDatabase.objects.get(name='PubChem Compound'),
-        'PubChem Substance': ExternalDatabase.objects.get(name='PubChem Substance'),
+        "ChEBI": ExternalDatabase.objects.get(name="ChEBI"),
+        "RHEA": ExternalDatabase.objects.get(name="RHEA"),
+        "KEGG Reaction": ExternalDatabase.objects.get(name="KEGG Reaction"),
+        "PubChem Compound": ExternalDatabase.objects.get(name="PubChem Compound"),
+        "PubChem Substance": ExternalDatabase.objects.get(name="PubChem Substance"),
     }
 
     def add_arguments(self, parser):
         parser.add_argument(
-            '--data',
+            "--data",
             type=str,
-            help='Path of the ID Mapping file.',
+            help="Path of the ID Mapping file.",
             required=True,
         )
 
         parser.add_argument(
-            '--replace-host',
+            "--replace-host",
             type=str,
-            help='Replace https://envipath.org/ with this host, e.g. http://localhost:8000/',
+            help="Replace https://envipath.org/ with this host, e.g. http://localhost:8000/",
         )
 
     @transaction.atomic
     def handle(self, *args, **options):
-        with open(options['data']) as fh:
+        with open(options["data"]) as fh:
             reader = DictReader(fh)
             for row in reader:
-                clz = self.STR_TO_MODEL[row['model']]
+                clz = self.STR_TO_MODEL[row["model"]]
 
-                url = row['url']
-                if options['replace_host']:
-                    url = url.replace('https://envipath.org/', options['replace_host'])
+                url = row["url"]
+                if options["replace_host"]:
+                    url = url.replace("https://envipath.org/", options["replace_host"])
 
                 instance = clz.objects.get(url=url)
-                db = self.STR_TO_DATABASE[row['identifier_type']]
+                db = self.STR_TO_DATABASE[row["identifier_type"]]
 
                 ExternalIdentifier.objects.create(
                     content_object=instance,
                     database=db,
-                    identifier_value=row['identifier_value'],
-                    url=db.url_pattern.format(id=row['identifier_value']),
-                    is_primary=False
+                    identifier_value=row["identifier_value"],
+                    url=db.url_pattern.format(id=row["identifier_value"]),
+                    is_primary=False,
                 )

epdb/management/commands/import_legacy_package.py

@@ -1,27 +1,29 @@
+import json
+
 from django.core.management.base import BaseCommand
+from django.db import transaction
 
 from epdb.logic import PackageManager
-from epdb.models import *
+from epdb.models import User
 
 
 class Command(BaseCommand):
-
     def add_arguments(self, parser):
         parser.add_argument(
-            '--data',
+            "--data",
             type=str,
-            help='Path of the Package to import.',
+            help="Path of the Package to import.",
             required=True,
         )
         parser.add_argument(
-            '--owner',
+            "--owner",
             type=str,
-            help='Username of the desired Owner.',
+            help="Username of the desired Owner.",
             required=True,
         )
 
     @transaction.atomic
     def handle(self, *args, **options):
-        owner = User.objects.get(username=options['owner'])
-        package_data = json.load(open(options['data']))
+        owner = User.objects.get(username=options["owner"])
+        package_data = json.load(open(options["data"]))
         PackageManager.import_legacy_package(package_data, owner)

epdb/management/commands/localize_urls.py

@@ -6,46 +6,45 @@ from django.db.models.functions import Replace
 
 
 class Command(BaseCommand):
-
     def add_arguments(self, parser):
         parser.add_argument(
-            '--old',
+            "--old",
             type=str,
-            help='Old Host, most likely https://envipath.org/',
+            help="Old Host, most likely https://envipath.org/",
             required=True,
         )
         parser.add_argument(
-            '--new',
+            "--new",
             type=str,
-            help='New Host, most likely http://localhost:8000/',
+            help="New Host, most likely http://localhost:8000/",
             required=True,
         )
 
     def handle(self, *args, **options):
         MODELS = [
-            'User',
-            'Group',
-            'Package',
-            'Compound',
-            'CompoundStructure',
-            'Pathway',
-            'Edge',
-            'Node',
-            'Reaction',
-            'SimpleAmbitRule',
-            'SimpleRDKitRule',
-            'ParallelRule',
-            'SequentialRule',
-            'Scenario',
-            'Setting',
-            'MLRelativeReasoning',
-            'RuleBasedRelativeReasoning',
-            'EnviFormer',
-            'ApplicabilityDomain',
+            "User",
+            "Group",
+            "Package",
+            "Compound",
+            "CompoundStructure",
+            "Pathway",
+            "Edge",
+            "Node",
+            "Reaction",
+            "SimpleAmbitRule",
+            "SimpleRDKitRule",
+            "ParallelRule",
+            "SequentialRule",
+            "Scenario",
+            "Setting",
+            "MLRelativeReasoning",
+            "RuleBasedRelativeReasoning",
+            "EnviFormer",
+            "ApplicabilityDomain",
         ]
         for model in MODELS:
             obj_cls = apps.get_model("epdb", model)
             print(f"Localizing urls for {model}")
             obj_cls.objects.update(
-                url=Replace(F('url'), Value(options['old']), Value(options['new']))
+                url=Replace(F("url"), Value(options["old"]), Value(options["new"]))
             )

epdb/middleware/login_required_middleware.py

@@ -3,22 +3,25 @@ from django.shortcuts import redirect
 from django.urls import reverse
 from urllib.parse import quote
 
+
 class LoginRequiredMiddleware:
     def __init__(self, get_response):
         self.get_response = get_response
         self.exempt_urls = [
-                               reverse('login'),
-                               reverse('logout'),
-                               reverse('admin:login'),
-                               reverse('admin:index'),
-                           ] + getattr(settings, 'LOGIN_EXEMPT_URLS', [])
+            reverse("login"),
+            reverse("logout"),
+            reverse("admin:login"),
+            reverse("admin:index"),
+        ] + getattr(settings, "LOGIN_EXEMPT_URLS", [])
 
     def __call__(self, request):
         if not request.user.is_authenticated:
             path = request.path_info
             if not any(path.startswith(url) for url in self.exempt_urls):
-                if request.method == 'GET':
-                    if request.get_full_path() and request.get_full_path() != '/':
-                        return redirect(f"{settings.LOGIN_URL}?next={quote(request.get_full_path())}")
+                if request.method == "GET":
+                    if request.get_full_path() and request.get_full_path() != "/":
+                        return redirect(
+                            f"{settings.LOGIN_URL}?next={quote(request.get_full_path())}"
+                        )
                 return redirect(settings.LOGIN_URL)
         return self.get_response(request)

epdb/tasks.py

@@ -2,55 +2,57 @@ import logging
 from typing import Optional
 
 from celery import shared_task
-from epdb.models import Pathway, Node, Edge, EPModel, Setting
+from epdb.models import Pathway, Node, EPModel, Setting
 from epdb.logic import SPathway
 
 
 logger = logging.getLogger(__name__)
 
 
-@shared_task(queue='background')
+@shared_task(queue="background")
 def mul(a, b):
     return a * b
 
 
-@shared_task(queue='predict')
+@shared_task(queue="predict")
 def predict_simple(model_pk: int, smiles: str):
     mod = EPModel.objects.get(id=model_pk)
     res = mod.predict(smiles)
     return res
 
 
-@shared_task(queue='background')
+@shared_task(queue="background")
 def send_registration_mail(user_pk: int):
     pass
 
 
-@shared_task(queue='model')
+@shared_task(queue="model")
 def build_model(model_pk: int):
     mod = EPModel.objects.get(id=model_pk)
     mod.build_dataset()
     mod.build_model()
 
 
-@shared_task(queue='model')
+@shared_task(queue="model")
 def evaluate_model(model_pk: int):
     mod = EPModel.objects.get(id=model_pk)
     mod.evaluate_model()
 
 
-@shared_task(queue='model')
+@shared_task(queue="model")
 def retrain(model_pk: int):
     mod = EPModel.objects.get(id=model_pk)
     mod.retrain()
 
 
-@shared_task(queue='predict')
-def predict(pw_pk: int, pred_setting_pk: int, limit: Optional[int] = None, node_pk: Optional[int] = None) -> Pathway:
+@shared_task(queue="predict")
+def predict(
+    pw_pk: int, pred_setting_pk: int, limit: Optional[int] = None, node_pk: Optional[int] = None
+) -> Pathway:
     pw = Pathway.objects.get(id=pw_pk)
     setting = Setting.objects.get(id=pred_setting_pk)
 
-    pw.kv.update(**{'status': 'running'})
+    pw.kv.update(**{"status": "running"})
     pw.save()
 
     try:
@@ -74,12 +76,10 @@ def predict(pw_pk: int, pred_setting_pk: int, limit: Optional[int] = None, node_
         else:
             raise ValueError("Neither limit nor node_pk given!")
 
-
-
     except Exception as e:
-        pw.kv.update({'status': 'failed'})
+        pw.kv.update({"status": "failed"})
         pw.save()
         raise e
 
-    pw.kv.update(**{'status': 'completed'})
+    pw.kv.update(**{"status": "completed"})
     pw.save()

epdb/templatetags/envipytags.py

@@ -2,6 +2,7 @@ from django import template
 
 register = template.Library()
 
+
 @register.filter
 def classname(obj):
     return obj.__class__.__name__

epdb/tests.py

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

epdb/urls.py

@@ -3,97 +3,177 @@ from django.contrib.auth import views as auth_views
 
 from . import views as v
 
-UUID = '[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}'
+UUID = "[a-f0-9]{8}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{4}-[a-f0-9]{12}"
 
 urlpatterns = [
     # Home
-    re_path(r'^$', v.index, name='index'),
-
+    re_path(r"^$", v.index, name="index"),
     # Login
-    re_path(r'^login', v.login, name='login'),
-    re_path(r'^logout', v.logout, name='logout'),
-    re_path(r'^register', v.register, name='register'),
-
-    # Built In views
-    path('password_reset/', auth_views.PasswordResetView.as_view(
-        template_name='static/password_reset_form.html'
-    ), name='password_reset'),
-
-    path('password_reset/done/', auth_views.PasswordResetDoneView.as_view(
-        template_name='static/password_reset_done.html'
-    ), name='password_reset_done'),
-
-    path('reset/<uidb64>/<token>/', auth_views.PasswordResetConfirmView.as_view(
-        template_name='static/password_reset_confirm.html'
-    ), name='password_reset_confirm'),
-
-    path('reset/done/', auth_views.PasswordResetCompleteView.as_view(
-        template_name='static/password_reset_complete.html'
-    ), name='password_reset_complete'),
-
-
+    re_path(r"^login", v.login, name="login"),
+    re_path(r"^logout", v.logout, name="logout"),
+    re_path(r"^register", v.register, name="register"),
+    # Built-In views
+    path(
+        "password_reset/",
+        auth_views.PasswordResetView.as_view(template_name="static/password_reset_form.html"),
+        name="password_reset",
+    ),
+    path(
+        "password_reset/done/",
+        auth_views.PasswordResetDoneView.as_view(template_name="static/password_reset_done.html"),
+        name="password_reset_done",
+    ),
+    path(
+        "reset/<uidb64>/<token>/",
+        auth_views.PasswordResetConfirmView.as_view(
+            template_name="static/password_reset_confirm.html"
+        ),
+        name="password_reset_confirm",
+    ),
+    path(
+        "reset/done/",
+        auth_views.PasswordResetCompleteView.as_view(
+            template_name="static/password_reset_complete.html"
+        ),
+        name="password_reset_complete",
+    ),
     # Top level urls
-    re_path(r'^package$', v.packages, name='packages'),
-    re_path(r'^compound$', v.compounds, name='compounds'),
-    re_path(r'^rule$', v.rules, name='rules'),
-    re_path(r'^reaction$', v.reactions, name='reactions'),
-    re_path(r'^pathway$', v.pathways, name='pathways'),
-    re_path(r'^scenario$', v.scenarios, name='scenarios'),
-    re_path(r'^model$', v.models, name='model'),
-    re_path(r'^user$', v.users, name='users'),
-    re_path(r'^group$', v.groups, name='groups'),
-    re_path(r'^search$', v.search, name='search'),
-
-
+    re_path(r"^package$", v.packages, name="packages"),
+    re_path(r"^compound$", v.compounds, name="compounds"),
+    re_path(r"^rule$", v.rules, name="rules"),
+    re_path(r"^reaction$", v.reactions, name="reactions"),
+    re_path(r"^pathway$", v.pathways, name="pathways"),
+    re_path(r"^scenario$", v.scenarios, name="scenarios"),
+    re_path(r"^model$", v.models, name="model"),
+    re_path(r"^user$", v.users, name="users"),
+    re_path(r"^group$", v.groups, name="groups"),
+    re_path(r"^search$", v.search, name="search"),
     # User Detail
-    re_path(rf'^user/(?P<user_uuid>{UUID})', v.user, name='user'),
+    re_path(rf"^user/(?P<user_uuid>{UUID})", v.user, name="user"),
     # Group Detail
-    re_path(rf'^group/(?P<group_uuid>{UUID})$', v.group, name='group detail'),
-
+    re_path(rf"^group/(?P<group_uuid>{UUID})$", v.group, name="group detail"),
     # "in package" urls
-    re_path(rf'^package/(?P<package_uuid>{UUID})$', v.package, name='package detail'),
+    re_path(rf"^package/(?P<package_uuid>{UUID})$", v.package, name="package detail"),
     # Compound
-    re_path(rf'^package/(?P<package_uuid>{UUID})/compound$', v.package_compounds, name='package compound list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})$', v.package_compound, name='package compound detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/compound$",
+        v.package_compounds,
+        name="package compound list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})$",
+        v.package_compound,
+        name="package compound detail",
+    ),
     # Compound Structure
-    re_path(rf'^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})/structure$', v.package_compound_structures, name='package compound structure list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})/structure/(?P<structure_uuid>{UUID})$', v.package_compound_structure, name='package compound structure detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})/structure$",
+        v.package_compound_structures,
+        name="package compound structure list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/compound/(?P<compound_uuid>{UUID})/structure/(?P<structure_uuid>{UUID})$",
+        v.package_compound_structure,
+        name="package compound structure detail",
+    ),
     # Rule
-    re_path(rf'^package/(?P<package_uuid>{UUID})/rule$', v.package_rules, name='package rule list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/rule/(?P<rule_uuid>{UUID})$', v.package_rule, name='package rule detail'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/simple-ambit-rule/(?P<rule_uuid>{UUID})$', v.package_rule, name='package rule detail'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/simple-rdkit-rule/(?P<rule_uuid>{UUID})$', v.package_rule, name='package rule detail'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/parallel-rule/(?P<rule_uuid>{UUID})$', v.package_rule, name='package rule detail'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/sequential-rule/(?P<rule_uuid>{UUID})$', v.package_rule, name='package rule detail'),
+    re_path(rf"^package/(?P<package_uuid>{UUID})/rule$", v.package_rules, name="package rule list"),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/rule/(?P<rule_uuid>{UUID})$",
+        v.package_rule,
+        name="package rule detail",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/simple-ambit-rule/(?P<rule_uuid>{UUID})$",
+        v.package_rule,
+        name="package rule detail",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/simple-rdkit-rule/(?P<rule_uuid>{UUID})$",
+        v.package_rule,
+        name="package rule detail",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/parallel-rule/(?P<rule_uuid>{UUID})$",
+        v.package_rule,
+        name="package rule detail",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/sequential-rule/(?P<rule_uuid>{UUID})$",
+        v.package_rule,
+        name="package rule detail",
+    ),
     # Reaction
-    re_path(rf'^package/(?P<package_uuid>{UUID})/reaction$', v.package_reactions, name='package reaction list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/reaction/(?P<reaction_uuid>{UUID})$', v.package_reaction, name='package reaction detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/reaction$",
+        v.package_reactions,
+        name="package reaction list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/reaction/(?P<reaction_uuid>{UUID})$",
+        v.package_reaction,
+        name="package reaction detail",
+    ),
     # # Pathway
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway$', v.package_pathways, name='package pathway list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})$', v.package_pathway, name='package pathway detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway$",
+        v.package_pathways,
+        name="package pathway list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})$",
+        v.package_pathway,
+        name="package pathway detail",
+    ),
     # Pathway Nodes
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/node$', v.package_pathway_nodes, name='package pathway node list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/node/(?P<node_uuid>{UUID})$', v.package_pathway_node, name='package pathway node detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/node$",
+        v.package_pathway_nodes,
+        name="package pathway node list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/node/(?P<node_uuid>{UUID})$",
+        v.package_pathway_node,
+        name="package pathway node detail",
+    ),
     # Pathway Edges
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/edge$', v.package_pathway_edges, name='package pathway edge list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/edge/(?P<edge_uuid>{UUID})$', v.package_pathway_edge, name='package pathway edge detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/edge$",
+        v.package_pathway_edges,
+        name="package pathway edge list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/pathway/(?P<pathway_uuid>{UUID})/edge/(?P<edge_uuid>{UUID})$",
+        v.package_pathway_edge,
+        name="package pathway edge detail",
+    ),
     # Scenario
-    re_path(rf'^package/(?P<package_uuid>{UUID})/scenario$', v.package_scenarios, name='package scenario list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/scenario/(?P<scenario_uuid>{UUID})$', v.package_scenario, name='package scenario detail'),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/scenario$",
+        v.package_scenarios,
+        name="package scenario list",
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/scenario/(?P<scenario_uuid>{UUID})$",
+        v.package_scenario,
+        name="package scenario detail",
+    ),
     # Model
-    re_path(rf'^package/(?P<package_uuid>{UUID})/model$', v.package_models, name='package model list'),
-    re_path(rf'^package/(?P<package_uuid>{UUID})/model/(?P<model_uuid>{UUID})$', v.package_model,name='package model detail'),
-
-    re_path(r'^setting$', v.settings, name='settings'),
-    re_path(rf'^setting/(?P<setting_uuid>{UUID})', v.setting, name='setting'),
-
-    re_path(r'^indigo/info$', v.indigo, name='indigo_info'),
-    re_path(r'^indigo/aromatize$', v.aromatize, name='indigo_aromatize'),
-    re_path(r'^indigo/dearomatize$', v.dearomatize, name='indigo_dearomatize'),
-    re_path(r'^indigo/layout$', v.layout, name='indigo_layout'),
-
-    re_path(r'^depict$', v.depict, name='depict'),
-
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/model$", v.package_models, name="package model list"
+    ),
+    re_path(
+        rf"^package/(?P<package_uuid>{UUID})/model/(?P<model_uuid>{UUID})$",
+        v.package_model,
+        name="package model detail",
+    ),
+    re_path(r"^setting$", v.settings, name="settings"),
+    re_path(rf"^setting/(?P<setting_uuid>{UUID})", v.setting, name="setting"),
+    re_path(r"^indigo/info$", v.indigo, name="indigo_info"),
+    re_path(r"^indigo/aromatize$", v.aromatize, name="indigo_aromatize"),
+    re_path(r"^indigo/dearomatize$", v.dearomatize, name="indigo_dearomatize"),
+    re_path(r"^indigo/layout$", v.layout, name="indigo_layout"),
+    re_path(r"^depict$", v.depict, name="depict"),
     # OAuth Stuff
     path("o/userinfo/", v.userinfo, name="oauth_userinfo"),
 ]

tests/test_compound_model.py

@@ -13,91 +13,80 @@ class CompoundTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(CompoundTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Anon Test Package', 'No Desc')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
 
     def test_smoke(self):
         c = Compound.create(
             self.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-            name='Afoxolaner',
-            description='No Desc'
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+            name="Afoxolaner",
+            description="No Desc",
         )
 
-        self.assertEqual(c.default_structure.smiles,
-                         'C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F')
-        self.assertEqual(c.name, 'Afoxolaner')
-        self.assertEqual(c.description, 'No Desc')
+        self.assertEqual(
+            c.default_structure.smiles,
+            "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+        )
+        self.assertEqual(c.name, "Afoxolaner")
+        self.assertEqual(c.description, "No Desc")
 
     def test_missing_smiles(self):
         with self.assertRaises(ValueError):
-            _ = Compound.create(
-                self.package,
-                smiles=None,
-                name='Afoxolaner',
-                description='No Desc'
-            )
+            _ = Compound.create(self.package, smiles=None, name="Afoxolaner", description="No Desc")
 
         with self.assertRaises(ValueError):
-            _ = Compound.create(
-                self.package,
-                smiles='',
-                name='Afoxolaner',
-                description='No Desc'
-            )
+            _ = Compound.create(self.package, smiles="", name="Afoxolaner", description="No Desc")
 
         with self.assertRaises(ValueError):
-            _ = Compound.create(
-                self.package,
-                smiles='  ',
-                name='Afoxolaner',
-                description='No Desc'
-            )
+            _ = Compound.create(self.package, smiles="  ", name="Afoxolaner", description="No Desc")
 
     def test_smiles_are_trimmed(self):
         c = Compound.create(
             self.package,
-            smiles='   C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F   ',
-            name='Afoxolaner',
-            description='No Desc'
+            smiles="   C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F   ",
+            name="Afoxolaner",
+            description="No Desc",
         )
 
-        self.assertEqual(c.default_structure.smiles,
-                         'C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F')
+        self.assertEqual(
+            c.default_structure.smiles,
+            "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+        )
 
     def test_name_and_description_optional(self):
         c = Compound.create(
             self.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
         )
 
-        self.assertEqual(c.name, 'Compound 1')
-        self.assertEqual(c.description, 'no description')
+        self.assertEqual(c.name, "Compound 1")
+        self.assertEqual(c.description, "no description")
 
     def test_empty_name_and_description_are_ignored(self):
         c = Compound.create(
             self.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-            name='',
-            description='',
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+            name="",
+            description="",
         )
 
-        self.assertEqual(c.name, 'Compound 1')
-        self.assertEqual(c.description, 'no description')
+        self.assertEqual(c.name, "Compound 1")
+        self.assertEqual(c.description, "no description")
 
     def test_deduplication(self):
         c1 = Compound.create(
             self.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-            name='Afoxolaner',
-            description='No Desc'
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+            name="Afoxolaner",
+            description="No Desc",
         )
 
         c2 = Compound.create(
             self.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-            name='Afoxolaner',
-            description='No Desc'
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+            name="Afoxolaner",
+            description="No Desc",
         )
 
         # Check if create detects that this Compound already exist
@@ -109,36 +98,36 @@ class CompoundTest(TestCase):
         with self.assertRaises(ValueError):
             _ = Compound.create(
                 self.package,
-                smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-                name='Afoxolaner',
-                description='No Desc'
+                smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+                name="Afoxolaner",
+                description="No Desc",
             )
 
     def test_create_with_standardized_smiles(self):
         c = Compound.create(
             self.package,
-            smiles='O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Standardized SMILES',
-            description='No Desc'
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Standardized SMILES",
+            description="No Desc",
         )
         self.assertEqual(len(c.structures.all()), 1)
 
         cs = c.structures.all()[0]
         self.assertEqual(cs.normalized_structure, True)
-        self.assertEqual(cs.smiles, 'O=C(O)C1=CC=C([N+](=O)[O-])C=C1')
+        self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")
 
     def test_create_with_non_standardized_smiles(self):
         c = Compound.create(
             self.package,
-            smiles='[O-][N+](=O)c1ccc(C(=O)[O-])cc1',
-            name='Non Standardized SMILES',
-            description='No Desc'
+            smiles="[O-][N+](=O)c1ccc(C(=O)[O-])cc1",
+            name="Non Standardized SMILES",
+            description="No Desc",
         )
 
         self.assertEqual(len(c.structures.all()), 2)
         for cs in c.structures.all():
             if cs.normalized_structure:
-                self.assertEqual(cs.smiles, 'O=C(O)C1=CC=C([N+](=O)[O-])C=C1')
+                self.assertEqual(cs.smiles, "O=C(O)C1=CC=C([N+](=O)[O-])C=C1")
                 break
         else:
             # Loop finished without break, lets fail...
@@ -147,51 +136,54 @@ class CompoundTest(TestCase):
     def test_add_structure_smoke(self):
         c = Compound.create(
             self.package,
-            smiles='O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Standardized SMILES',
-            description='No Desc'
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Standardized SMILES",
+            description="No Desc",
         )
 
-        c.add_structure('[O-][N+](=O)c1ccc(C(=O)[O-])cc1', 'Non Standardized SMILES')
+        c.add_structure("[O-][N+](=O)c1ccc(C(=O)[O-])cc1", "Non Standardized SMILES")
 
         self.assertEqual(len(c.structures.all()), 2)
 
     def test_add_structure_with_different_normalized_smiles(self):
         c = Compound.create(
             self.package,
-            smiles='O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Standardized SMILES',
-            description='No Desc'
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Standardized SMILES",
+            description="No Desc",
         )
 
         with self.assertRaises(ValueError):
             c.add_structure(
-                'C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-                'Different Standardized SMILES')
+                "C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+                "Different Standardized SMILES",
+            )
 
     def test_delete(self):
         c = Compound.create(
             self.package,
-            smiles='O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Standardization Test',
-            description='No Desc'
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Standardization Test",
+            description="No Desc",
         )
 
         c.delete()
 
         self.assertEqual(Compound.objects.filter(package=self.package).count(), 0)
-        self.assertEqual(CompoundStructure.objects.filter(compound__package=self.package).count(), 0)
+        self.assertEqual(
+            CompoundStructure.objects.filter(compound__package=self.package).count(), 0
+        )
 
     def test_set_as_default_structure(self):
         c1 = Compound.create(
             self.package,
-            smiles='O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Standardized SMILES',
-            description='No Desc'
+            smiles="O=C(O)C1=CC=C([N+](=O)[O-])C=C1",
+            name="Standardized SMILES",
+            description="No Desc",
         )
         default_structure = c1.default_structure
 
-        c2 = c1.add_structure('[O-][N+](=O)c1ccc(C(=O)[O-])cc1', 'Non Standardized SMILES')
+        c2 = c1.add_structure("[O-][N+](=O)c1ccc(C(=O)[O-])cc1", "Non Standardized SMILES")
 
         c1.set_default_structure(c2)
         self.assertNotEqual(default_structure, c2)

tests/test_copy_objects.py

@@ -1,6 +1,5 @@
 from django.test import TestCase
 
-from django.test import TestCase
 
 from epdb.logic import PackageManager
 from epdb.models import Compound, User, Reaction
@@ -12,50 +11,47 @@ class CopyTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(CopyTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Source Package', 'No Desc')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(cls.user, "Source Package", "No Desc")
         cls.AFOXOLANER = Compound.create(
             cls.package,
-            smiles='C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F',
-            name='Afoxolaner',
-            description='Test compound for copying'
+            smiles="C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F",
+            name="Afoxolaner",
+            description="Test compound for copying",
         )
 
         cls.FOUR_NITROBENZOIC_ACID = Compound.create(
             cls.package,
-            smiles='[O-][N+](=O)c1ccc(C(=O)[O-])cc1',  # Normalized: O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
-            name='Test Compound',
-            description='Compound with multiple structures'
+            smiles="[O-][N+](=O)c1ccc(C(=O)[O-])cc1",  # Normalized: O=C(O)C1=CC=C([N+](=O)[O-])C=C1',
+            name="Test Compound",
+            description="Compound with multiple structures",
         )
 
         cls.ETHANOL = Compound.create(
-            cls.package,
-            smiles='CCO',
-            name='Ethanol',
-            description='Simple alcohol'
+            cls.package, smiles="CCO", name="Ethanol", description="Simple alcohol"
         )
-        cls.target_package = PackageManager.create_package(cls.user, 'Target Package', 'No Desc')
+        cls.target_package = PackageManager.create_package(cls.user, "Target Package", "No Desc")
 
         cls.reaction_educt = Compound.create(
             cls.package,
-            smiles='C(CCl)Cl',
-            name='1,2-Dichloroethane',
-            description='Eawag BBD compound c0001'
+            smiles="C(CCl)Cl",
+            name="1,2-Dichloroethane",
+            description="Eawag BBD compound c0001",
         ).default_structure
 
         cls.reaction_product = Compound.create(
             cls.package,
-            smiles='C(CO)Cl',
-            name='2-Chloroethanol',
-            description='Eawag BBD compound c0005'
+            smiles="C(CO)Cl",
+            name="2-Chloroethanol",
+            description="Eawag BBD compound c0005",
         ).default_structure
 
         cls.REACTION = Reaction.create(
             package=cls.package,
-            name='Eawag BBD reaction r0001',
+            name="Eawag BBD reaction r0001",
             educts=[cls.reaction_educt],
             products=[cls.reaction_product],
-            multi_step=False
+            multi_step=False,
         )
 
     def test_compound_copy_basic(self):
@@ -68,7 +64,9 @@ class CopyTest(TestCase):
         self.assertEqual(self.AFOXOLANER.description, copied_compound.description)
         self.assertEqual(copied_compound.package, self.target_package)
         self.assertEqual(self.AFOXOLANER.package, self.package)
-        self.assertEqual(self.AFOXOLANER.default_structure.smiles, copied_compound.default_structure.smiles)
+        self.assertEqual(
+            self.AFOXOLANER.default_structure.smiles, copied_compound.default_structure.smiles
+        )
 
     def test_compound_copy_with_multiple_structures(self):
         """Test copying a compound with multiple structures"""
@@ -86,7 +84,7 @@ class CopyTest(TestCase):
         self.assertIsNotNone(copied_compound.default_structure)
         self.assertEqual(
             copied_compound.default_structure.smiles,
-            self.FOUR_NITROBENZOIC_ACID.default_structure.smiles
+            self.FOUR_NITROBENZOIC_ACID.default_structure.smiles,
         )
 
     def test_compound_copy_preserves_aliases(self):
@@ -95,15 +93,15 @@ class CopyTest(TestCase):
         original_compound = self.ETHANOL
 
         # Add aliases if the method exists
-        if hasattr(original_compound, 'add_alias'):
-            original_compound.add_alias('Ethyl alcohol')
-            original_compound.add_alias('Grain alcohol')
+        if hasattr(original_compound, "add_alias"):
+            original_compound.add_alias("Ethyl alcohol")
+            original_compound.add_alias("Grain alcohol")
 
         mapping = dict()
         copied_compound = original_compound.copy(self.target_package, mapping)
 
         # Verify aliases were copied if they exist
-        if hasattr(original_compound, 'aliases') and hasattr(copied_compound, 'aliases'):
+        if hasattr(original_compound, "aliases") and hasattr(copied_compound, "aliases"):
             original_aliases = original_compound.aliases
             copied_aliases = copied_compound.aliases
             self.assertEqual(original_aliases, copied_aliases)
@@ -113,10 +111,10 @@ class CopyTest(TestCase):
         original_compound = self.ETHANOL
 
         # Add external identifiers if the methods exist
-        if hasattr(original_compound, 'add_cas_number'):
-            original_compound.add_cas_number('64-17-5')
-        if hasattr(original_compound, 'add_pubchem_compound_id'):
-            original_compound.add_pubchem_compound_id('702')
+        if hasattr(original_compound, "add_cas_number"):
+            original_compound.add_cas_number("64-17-5")
+        if hasattr(original_compound, "add_pubchem_compound_id"):
+            original_compound.add_pubchem_compound_id("702")
 
         mapping = dict()
         copied_compound = original_compound.copy(self.target_package, mapping)
@@ -146,7 +144,9 @@ class CopyTest(TestCase):
         self.assertEqual(original_structure.smiles, copied_structure.smiles)
         self.assertEqual(original_structure.canonical_smiles, copied_structure.canonical_smiles)
         self.assertEqual(original_structure.inchikey, copied_structure.inchikey)
-        self.assertEqual(original_structure.normalized_structure, copied_structure.normalized_structure)
+        self.assertEqual(
+            original_structure.normalized_structure, copied_structure.normalized_structure
+        )
 
         # Verify they are different objects
         self.assertNotEqual(original_structure.uuid, copied_structure.uuid)
@@ -177,7 +177,9 @@ class CopyTest(TestCase):
             self.assertEqual(orig_educt.compound.package, self.package)
             self.assertEqual(orig_educt.smiles, copy_educt.smiles)
 
-        for orig_product, copy_product in zip(self.REACTION.products.all(), copied_reaction.products.all()):
+        for orig_product, copy_product in zip(
+            self.REACTION.products.all(), copied_reaction.products.all()
+        ):
             self.assertNotEqual(orig_product.uuid, copy_product.uuid)
             self.assertEqual(orig_product.name, copy_product.name)
             self.assertEqual(orig_product.description, copy_product.description)

tests/test_dataset.py

@@ -11,21 +11,21 @@ class DatasetTest(TestCase):
     def setUp(self):
         self.cs1 = Compound.create(
             self.package,
-            name='2,6-Dibromohydroquinone',
-            description='http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/compound/d6435251-1a54-4327-b4b1-fd6e9a8f4dc9/structure/d8a0225c-dbb5-4e6c-a642-730081c09c5b',
-            smiles='C1=C(C(=C(C=C1O)Br)O)Br',
+            name="2,6-Dibromohydroquinone",
+            description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/compound/d6435251-1a54-4327-b4b1-fd6e9a8f4dc9/structure/d8a0225c-dbb5-4e6c-a642-730081c09c5b",
+            smiles="C1=C(C(=C(C=C1O)Br)O)Br",
         ).default_structure
 
         self.cs2 = Compound.create(
             self.package,
-            smiles='O=C(O)CC(=O)/C=C(/Br)C(=O)O',
+            smiles="O=C(O)CC(=O)/C=C(/Br)C(=O)O",
         ).default_structure
 
         self.rule1 = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[#8:8]([H])-[c:4]1[c:3]([H])[c:2](-[#1,#17,#35:9])[c:1](-[#8:7]([H]))[c:6](-[#1,#17,#35])[c:5]([H])1>>[#8-]-[#6:6](=O)-[#6:5]-[#6:4](=[O:8])\[#6:3]=[#6:2](\[#1,#17,#35:9])-[#6:1](-[#8-])=[O:7]',
-            description='http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/simple-ambit-rule/f6a56c0f-a4a0-4ee3-b006-d765b4767cf6'
+            smirks="[#8:8]([H])-[c:4]1[c:3]([H])[c:2](-[#1,#17,#35:9])[c:1](-[#8:7]([H]))[c:6](-[#1,#17,#35])[c:5]([H])1>>[#8-]-[#6:6](=O)-[#6:5]-[#6:4](=[O:8])\\[#6:3]=[#6:2](\\[#1,#17,#35:9])-[#6:1](-[#8-])=[O:7]",
+            description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/simple-ambit-rule/f6a56c0f-a4a0-4ee3-b006-d765b4767cf6",
         )
 
         self.reaction1 = Reaction.create(
@@ -33,14 +33,14 @@ class DatasetTest(TestCase):
             educts=[self.cs1],
             products=[self.cs2],
             rules=[self.rule1],
-            multi_step=False
+            multi_step=False,
         )
 
     @classmethod
     def setUpClass(cls):
         super(DatasetTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Anon Test Package', 'No Desc')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
 
     def test_smoke(self):
         reactions = [r for r in Reaction.objects.filter(package=self.package)]

tests/test_enviformer.py

@@ -1,18 +1,19 @@
 from tempfile import TemporaryDirectory
-from django.test import TestCase
+from django.test import TestCase, tag
 from epdb.logic import PackageManager
 from epdb.models import User, EnviFormer, Package
 
 
+@tag("slow")
 class EnviFormerTest(TestCase):
     fixtures = ["test_fixtures.jsonl.gz"]
 
     @classmethod
     def setUpClass(cls):
         super(EnviFormerTest, 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')
+        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_model_flow(self):
         """Test the full flow of EnviFormer, dataset build -> model finetune -> model evaluate -> model inference"""
@@ -21,11 +22,14 @@ class EnviFormerTest(TestCase):
                 threshold = float(0.5)
                 data_package_objs = [self.BBD_SUBSET]
                 eval_packages_objs = [self.BBD_SUBSET]
-                mod = EnviFormer.create(self.package, data_package_objs, eval_packages_objs, threshold=threshold)
+                mod = EnviFormer.create(
+                    self.package, data_package_objs, eval_packages_objs, threshold=threshold
+                )
 
                 mod.build_dataset()
                 mod.build_model()
                 mod.multigen_eval = True
                 mod.save()
                 mod.evaluate_model()
-                results = mod.predict('CCN(CC)C(=O)C1=CC(=CC=C1)C')
+
+                mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")

tests/test_formatconverter.py

@@ -4,8 +4,7 @@ from utilities.chem import FormatConverter
 
 
 class FormatConverterTestCase(TestCase):
-
     def test_standardization(self):
-        smiles = 'C[n+]1c([N-](C))cccc1'
+        smiles = "C[n+]1c([N-](C))cccc1"
         standardized_smiles = FormatConverter.standardize(smiles)
-        self.assertEqual(standardized_smiles, 'CN=C1C=CC=CN1C')
+        self.assertEqual(standardized_smiles, "CN=C1C=CC=CN1C")

tests/test_model.py

@@ -4,7 +4,7 @@ import numpy as np
 from django.test import TestCase
 
 from epdb.logic import PackageManager
-from epdb.models import User, MLRelativeReasoning, RuleBasedRelativeReasoning, Package
+from epdb.models import User, MLRelativeReasoning, Package
 
 
 class ModelTest(TestCase):
@@ -13,9 +13,9 @@ class ModelTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(ModelTest, 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')
+        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):
         with TemporaryDirectory() as tmpdir:
@@ -32,8 +32,8 @@ class ModelTest(TestCase):
                     data_package_objs,
                     eval_packages_objs,
                     threshold=threshold,
-                    name='ECC - BBD - 0.5',
-                    description='Created MLRelativeReasoning in Testcase',
+                    name="ECC - BBD - 0.5",
+                    description="Created MLRelativeReasoning in Testcase",
                 )
 
                 # mod = RuleBasedRelativeReasoning.create(
@@ -54,7 +54,7 @@ class ModelTest(TestCase):
                 mod.save()
                 mod.evaluate_model()
 
-                results = mod.predict('CCN(CC)C(=O)C1=CC(=CC=C1)C')
+                results = mod.predict("CCN(CC)C(=O)C1=CC(=CC=C1)C")
 
                 products = dict()
                 for r in results:
@@ -62,8 +62,11 @@ class ModelTest(TestCase):
                         products[tuple(sorted(ps.product_set))] = (r.rule.name, r.probability)
 
                 expected = {
-                    ('CC=O', 'CCNC(=O)C1=CC(C)=CC=C1'): ('bt0243-4301', np.float64(0.33333333333333337)),
-                    ('CC1=CC=CC(C(=O)O)=C1', 'CCNCC'): ('bt0430-4011', np.float64(0.25)),
+                    ("CC=O", "CCNC(=O)C1=CC(C)=CC=C1"): (
+                        "bt0243-4301",
+                        np.float64(0.33333333333333337),
+                    ),
+                    ("CC1=CC=CC(C(=O)O)=C1", "CCNCC"): ("bt0430-4011", np.float64(0.25)),
                 }
 
                 self.assertEqual(products, expected)

tests/test_multigen_eval.py

@@ -1,4 +1,3 @@
-import json
 from django.test import TestCase
 from networkx.utils.misc import graphs_equal
 from epdb.logic import PackageManager, SPathway
@@ -12,9 +11,11 @@ class MultiGenTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(MultiGenTest, cls).setUpClass()
-        cls.user: 'User' = User.objects.get(username='anonymous')
-        cls.package: 'Package' = PackageManager.create_package(cls.user, 'Anon Test Package', 'No Desc')
-        cls.BBD_SUBSET: 'Package' = Package.objects.get(name='Fixtures')
+        cls.user: "User" = User.objects.get(username="anonymous")
+        cls.package: "Package" = PackageManager.create_package(
+            cls.user, "Anon Test Package", "No Desc"
+        )
+        cls.BBD_SUBSET: "Package" = Package.objects.get(name="Fixtures")
 
     def test_equal_pathways(self):
         """Test that two identical pathways return a precision and recall of 1.0"""
@@ -23,14 +24,23 @@ class MultiGenTest(TestCase):
             if len(pathway.edge_set.all()) == 0:  # Do not test pathways with no edges
                 continue
             score, precision, recall = multigen_eval(pathway, pathway)
-            self.assertEqual(precision, 1.0, f"Precision should be one for identical pathways. "
-                                             f"Failed on pathway: {pathway.name}")
-            self.assertEqual(recall, 1.0, f"Recall should be one for identical pathways. "
-                                          f"Failed on pathway: {pathway.name}")
+            self.assertEqual(
+                precision,
+                1.0,
+                f"Precision should be one for identical pathways. "
+                f"Failed on pathway: {pathway.name}",
+            )
+            self.assertEqual(
+                recall,
+                1.0,
+                f"Recall should be one for identical pathways. Failed on pathway: {pathway.name}",
+            )
 
     def test_intermediates(self):
         """Test that an intermediate can be correctly identified and the metrics are correctly adjusted"""
-        score, precision, recall, intermediates = multigen_eval(*self.intermediate_case(), return_intermediates=True)
+        score, precision, recall, intermediates = multigen_eval(
+            *self.intermediate_case(), return_intermediates=True
+        )
         self.assertEqual(len(intermediates), 1, "There should be 1 found intermediate")
         self.assertEqual(precision, 1, "Precision should be 1")
         self.assertEqual(recall, 1, "Recall should be 1")
@@ -49,7 +59,9 @@ class MultiGenTest(TestCase):
 
     def test_all(self):
         """Test an intermediate, false-positive and false-negative together"""
-        score, precision, recall, intermediates = multigen_eval(*self.all_case(), return_intermediates=True)
+        score, precision, recall, intermediates = multigen_eval(
+            *self.all_case(), return_intermediates=True
+        )
         self.assertEqual(len(intermediates), 1, "There should be 1 found intermediate")
         self.assertAlmostEqual(precision, 0.6, 3, "Precision should be 0.6")
         self.assertAlmostEqual(recall, 0.75, 3, "Recall should be 0.75")
@@ -57,19 +69,22 @@ class MultiGenTest(TestCase):
     def test_shallow_pathway(self):
         pathways = self.BBD_SUBSET.pathways.all()
         for pathway in pathways:
-            pathway_name = pathway.name
             if len(pathway.edge_set.all()) == 0:  # Do not test pathways with no edges
                 continue
+
             shallow_pathway = graph_from_pathway(SPathway.from_pathway(pathway))
             pathway = graph_from_pathway(pathway)
             if not graphs_equal(shallow_pathway, pathway):
-                print('\n\nS', shallow_pathway.adj)
-                print('\n\nPW', pathway.adj)
+                print("\n\nS", shallow_pathway.adj)
+                print("\n\nPW", pathway.adj)
                 # print(shallow_pathway.nodes, pathway.nodes)
                 # print(shallow_pathway.graph, pathway.graph)
 
-            self.assertTrue(graphs_equal(shallow_pathway, pathway), f"Networkx graph from shallow pathway not "
-                                                                    f"equal to pathway for pathway {pathway.name}")
+            self.assertTrue(
+                graphs_equal(shallow_pathway, pathway),
+                f"Networkx graph from shallow pathway not "
+                f"equal to pathway for pathway {pathway.name}",
+            )
 
     def test_graph_edit_eval(self):
         """Performs all the previous tests but with graph_edit_eval
@@ -79,10 +94,16 @@ class MultiGenTest(TestCase):
             if len(pathway.edge_set.all()) == 0:  # Do not test pathways with no edges
                 continue
             score = pathway_edit_eval(pathway, pathway)
-            self.assertEqual(score, 0.0, "Pathway edit distance should be zero for identical pathways. "
-                                         f"Failed on pathway: {pathway.name}")
+            self.assertEqual(
+                score,
+                0.0,
+                "Pathway edit distance should be zero for identical pathways. "
+                f"Failed on pathway: {pathway.name}",
+            )
         inter_score = pathway_edit_eval(*self.intermediate_case())
-        self.assertAlmostEqual(inter_score, 1.75, 3, "Pathway edit distance failed on intermediate case")
+        self.assertAlmostEqual(
+            inter_score, 1.75, 3, "Pathway edit distance failed on intermediate case"
+        )
         fp_score = pathway_edit_eval(*self.fp_case())
         self.assertAlmostEqual(fp_score, 1.25, 3, "Pathway edit distance failed on fp case")
         fn_score = pathway_edit_eval(*self.fn_case())
@@ -93,22 +114,30 @@ class MultiGenTest(TestCase):
     def intermediate_case(self):
         """Create an example with an intermediate in the predicted pathway"""
         true_pathway = Pathway.create(self.package, "CCO")
-        true_pathway.add_edge([true_pathway.root_nodes.all()[0]], [true_pathway.add_node("CC(=O)O", depth=1)])
+        true_pathway.add_edge(
+            [true_pathway.root_nodes.all()[0]], [true_pathway.add_node("CC(=O)O", depth=1)]
+        )
         pred_pathway = Pathway.create(self.package, "CCO")
-        pred_pathway.add_edge([pred_pathway.root_nodes.all()[0]],
-                              [acetaldehyde := pred_pathway.add_node("CC=O", depth=1)])
+        pred_pathway.add_edge(
+            [pred_pathway.root_nodes.all()[0]],
+            [acetaldehyde := pred_pathway.add_node("CC=O", depth=1)],
+        )
         pred_pathway.add_edge([acetaldehyde], [pred_pathway.add_node("CC(=O)O", depth=2)])
         return true_pathway, pred_pathway
 
     def fp_case(self):
         """Create an example with an extra compound in the predicted pathway"""
         true_pathway = Pathway.create(self.package, "CCO")
-        true_pathway.add_edge([true_pathway.root_nodes.all()[0]],
-                              [acetaldehyde := true_pathway.add_node("CC=O", depth=1)])
+        true_pathway.add_edge(
+            [true_pathway.root_nodes.all()[0]],
+            [acetaldehyde := true_pathway.add_node("CC=O", depth=1)],
+        )
         true_pathway.add_edge([acetaldehyde], [true_pathway.add_node("CC(=O)O", depth=2)])
         pred_pathway = Pathway.create(self.package, "CCO")
-        pred_pathway.add_edge([pred_pathway.root_nodes.all()[0]],
-                              [acetaldehyde := pred_pathway.add_node("CC=O", depth=1)])
+        pred_pathway.add_edge(
+            [pred_pathway.root_nodes.all()[0]],
+            [acetaldehyde := pred_pathway.add_node("CC=O", depth=1)],
+        )
         pred_pathway.add_edge([acetaldehyde], [pred_pathway.add_node("CC(=O)O", depth=2)])
         pred_pathway.add_edge([acetaldehyde], [pred_pathway.add_node("C", depth=2)])
         return true_pathway, pred_pathway
@@ -116,22 +145,30 @@ class MultiGenTest(TestCase):
     def fn_case(self):
         """Create an example with a missing compound in the predicted pathway"""
         true_pathway = Pathway.create(self.package, "CCO")
-        true_pathway.add_edge([true_pathway.root_nodes.all()[0]],
-                              [acetaldehyde := true_pathway.add_node("CC=O", depth=1)])
+        true_pathway.add_edge(
+            [true_pathway.root_nodes.all()[0]],
+            [acetaldehyde := true_pathway.add_node("CC=O", depth=1)],
+        )
         true_pathway.add_edge([acetaldehyde], [true_pathway.add_node("CC(=O)O", depth=2)])
         pred_pathway = Pathway.create(self.package, "CCO")
-        pred_pathway.add_edge([pred_pathway.root_nodes.all()[0]], [pred_pathway.add_node("CC=O", depth=1)])
+        pred_pathway.add_edge(
+            [pred_pathway.root_nodes.all()[0]], [pred_pathway.add_node("CC=O", depth=1)]
+        )
         return true_pathway, pred_pathway
 
     def all_case(self):
         """Create an example with an intermediate, extra compound and missing compound"""
         true_pathway = Pathway.create(self.package, "CCO")
-        true_pathway.add_edge([true_pathway.root_nodes.all()[0]],
-                              [acetaldehyde := true_pathway.add_node("CC=O", depth=1)])
+        true_pathway.add_edge(
+            [true_pathway.root_nodes.all()[0]],
+            [acetaldehyde := true_pathway.add_node("CC=O", depth=1)],
+        )
         true_pathway.add_edge([acetaldehyde], [true_pathway.add_node("C", depth=2)])
         true_pathway.add_edge([acetaldehyde], [true_pathway.add_node("CC(=O)O", depth=2)])
         pred_pathway = Pathway.create(self.package, "CCO")
-        pred_pathway.add_edge([pred_pathway.root_nodes.all()[0]], [methane := pred_pathway.add_node("C", depth=1)])
+        pred_pathway.add_edge(
+            [pred_pathway.root_nodes.all()[0]], [methane := pred_pathway.add_node("C", depth=1)]
+        )
         pred_pathway.add_edge([methane], [true_pathway.add_node("CC=O", depth=2)])
         pred_pathway.add_edge([methane], [true_pathway.add_node("c1ccccc1", depth=2)])
         return true_pathway, pred_pathway

tests/test_reaction_model.py

@@ -10,127 +10,127 @@ class ReactionTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(ReactionTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Anon Test Package', 'No Desc')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
 
     def test_smoke(self):
         educt = Compound.create(
             self.package,
-            smiles='C(CCl)Cl',
-            name='1,2-Dichloroethane',
-            description='Eawag BBD compound c0001'
+            smiles="C(CCl)Cl",
+            name="1,2-Dichloroethane",
+            description="Eawag BBD compound c0001",
         ).default_structure
 
         product = Compound.create(
             self.package,
-            smiles='C(CO)Cl',
-            name='2-Chloroethanol',
-            description='Eawag BBD compound c0005'
+            smiles="C(CO)Cl",
+            name="2-Chloroethanol",
+            description="Eawag BBD compound c0005",
         ).default_structure
 
         r = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
+            name="Eawag BBD reaction r0001",
             educts=[educt],
             products=[product],
-            multi_step=False
+            multi_step=False,
         )
 
-        self.assertEqual(r.smirks(), 'C(CCl)Cl>>C(CO)Cl')
-        self.assertEqual(r.name, 'Eawag BBD reaction r0001')
-        self.assertEqual(r.description, 'no description')
+        self.assertEqual(r.smirks(), "C(CCl)Cl>>C(CO)Cl")
+        self.assertEqual(r.name, "Eawag BBD reaction r0001")
+        self.assertEqual(r.description, "no description")
 
     def test_string_educts_and_products(self):
         r = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
-            multi_step=False
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
+            multi_step=False,
         )
 
-        self.assertEqual(r.smirks(), 'C(CCl)Cl>>C(CO)Cl')
+        self.assertEqual(r.smirks(), "C(CCl)Cl>>C(CO)Cl")
 
     def test_missing_smiles(self):
         educt = Compound.create(
             self.package,
-            smiles='C(CCl)Cl',
-            name='1,2-Dichloroethane',
-            description='Eawag BBD compound c0001'
+            smiles="C(CCl)Cl",
+            name="1,2-Dichloroethane",
+            description="Eawag BBD compound c0001",
         ).default_structure
 
         product = Compound.create(
             self.package,
-            smiles='C(CO)Cl',
-            name='2-Chloroethanol',
-            description='Eawag BBD compound c0005'
+            smiles="C(CO)Cl",
+            name="2-Chloroethanol",
+            description="Eawag BBD compound c0005",
         ).default_structure
 
         with self.assertRaises(ValueError):
             _ = Reaction.create(
                 package=self.package,
-                name='Eawag BBD reaction r0001',
+                name="Eawag BBD reaction r0001",
                 educts=[educt],
                 products=[],
-                multi_step=False
+                multi_step=False,
             )
 
         with self.assertRaises(ValueError):
             _ = Reaction.create(
                 package=self.package,
-                name='Eawag BBD reaction r0001',
+                name="Eawag BBD reaction r0001",
                 educts=[],
                 products=[product],
-                multi_step=False
+                multi_step=False,
             )
 
         with self.assertRaises(ValueError):
             _ = Reaction.create(
                 package=self.package,
-                name='Eawag BBD reaction r0001',
+                name="Eawag BBD reaction r0001",
                 educts=[],
                 products=[],
-                multi_step=False
+                multi_step=False,
             )
 
     def test_empty_name_and_description_are_ignored(self):
         r = Reaction.create(
             package=self.package,
-            name='',
-            description='',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
+            name="",
+            description="",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
             multi_step=False,
         )
 
-        self.assertEqual(r.name, 'no name')
-        self.assertEqual(r.description, 'no description')
+        self.assertEqual(r.name, "no name")
+        self.assertEqual(r.description, "no description")
 
     def test_deduplication(self):
         rule = Rule.create(
             package=self.package,
-            rule_type='SimpleAmbitRule',
-            name='bt0022-2833',
-            description='Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative',
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
+            rule_type="SimpleAmbitRule",
+            name="bt0022-2833",
+            description="Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
         )
 
         r1 = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
             rules=[rule],
-            multi_step=False
+            multi_step=False,
         )
 
         r2 = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
             rules=[rule],
-            multi_step=False
+            multi_step=False,
         )
 
         # Check if create detects that this Compound already exist
@@ -141,18 +141,18 @@ class ReactionTest(TestCase):
     def test_deduplication_without_rules(self):
         r1 = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
-            multi_step=False
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
+            multi_step=False,
         )
 
         r2 = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
-            multi_step=False
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
+            multi_step=False,
         )
 
         # Check if create detects that this Compound already exist
@@ -164,19 +164,19 @@ class ReactionTest(TestCase):
         with self.assertRaises(ValueError):
             _ = Reaction.create(
                 package=self.package,
-                name='Eawag BBD reaction r0001',
-                educts=['ASDF'],
-                products=['C(CO)Cl'],
-                multi_step=False
+                name="Eawag BBD reaction r0001",
+                educts=["ASDF"],
+                products=["C(CO)Cl"],
+                multi_step=False,
             )
 
     def test_delete(self):
         r = Reaction.create(
             package=self.package,
-            name='Eawag BBD reaction r0001',
-            educts=['C(CCl)Cl'],
-            products=['C(CO)Cl'],
-            multi_step=False
+            name="Eawag BBD reaction r0001",
+            educts=["C(CCl)Cl"],
+            products=["C(CO)Cl"],
+            multi_step=False,
         )
 
         r.delete()

tests/test_rule_model.py

@@ -10,73 +10,79 @@ class RuleTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(RuleTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Anon Test Package', 'No Desc')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
 
     def test_smoke(self):
         r = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            name='bt0022-2833',
-            description='Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative',
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
+            name="bt0022-2833",
+            description="Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
         )
 
-        self.assertEqual(r.smirks,
-                         '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]')
-        self.assertEqual(r.name, 'bt0022-2833')
-        self.assertEqual(r.description,
-                         'Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative')
+        self.assertEqual(
+            r.smirks,
+            "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+        )
+        self.assertEqual(r.name, "bt0022-2833")
+        self.assertEqual(
+            r.description,
+            "Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
+        )
 
     def test_smirks_are_trimmed(self):
         r = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            name='bt0022-2833',
-            description='Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative',
-            smirks='   [H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]   ',
+            name="bt0022-2833",
+            description="Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
+            smirks="   [H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]   ",
         )
 
-        self.assertEqual(r.smirks,
-                         '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]')
+        self.assertEqual(
+            r.smirks,
+            "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+        )
 
     def test_name_and_description_optional(self):
         r = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
         )
 
-        self.assertRegex(r.name, 'Rule \\d+')
-        self.assertEqual(r.description, 'no description')
+        self.assertRegex(r.name, "Rule \\d+")
+        self.assertEqual(r.description, "no description")
 
     def test_empty_name_and_description_are_ignored(self):
         r = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
-            name='',
-            description='',
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+            name="",
+            description="",
         )
 
-        self.assertRegex(r.name, 'Rule \\d+')
-        self.assertEqual(r.description, 'no description')
+        self.assertRegex(r.name, "Rule \\d+")
+        self.assertEqual(r.description, "no description")
 
     def test_deduplication(self):
         r1 = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
-            name='',
-            description='',
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+            name="",
+            description="",
         )
 
         r2 = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
-            name='',
-            description='',
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+            name="",
+            description="",
         )
 
         self.assertEqual(r1.pk, r2.pk)
@@ -84,21 +90,21 @@ class RuleTest(TestCase):
 
     def test_valid_smirks(self):
         with self.assertRaises(ValueError):
-            r = Rule.create(
-                rule_type='SimpleAmbitRule',
+            Rule.create(
+                rule_type="SimpleAmbitRule",
                 package=self.package,
-                smirks='This is not a valid SMIRKS',
-                name='',
-                description='',
+                smirks="This is not a valid SMIRKS",
+                name="",
+                description="",
             )
 
     def test_delete(self):
         r = Rule.create(
-            rule_type='SimpleAmbitRule',
+            rule_type="SimpleAmbitRule",
             package=self.package,
-            smirks='[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]',
-            name='',
-            description='',
+            smirks="[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+            name="",
+            description="",
         )
 
         r.delete()

tests/test_simpleambitrule.py

@@ -12,34 +12,32 @@ class SimpleAmbitRuleTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(SimpleAmbitRuleTest, cls).setUpClass()
-        cls.user = User.objects.get(username='anonymous')
-        cls.package = PackageManager.create_package(cls.user, 'Simple Ambit Rule Test Package',
-                                                    'Test Package for SimpleAmbitRule')
+        cls.user = User.objects.get(username="anonymous")
+        cls.package = PackageManager.create_package(
+            cls.user, "Simple Ambit Rule Test Package", "Test Package for SimpleAmbitRule"
+        )
 
     def test_create_basic_rule(self):
         """Test creating a basic SimpleAmbitRule with minimal parameters."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks=smirks)
 
         self.assertIsInstance(rule, SimpleAmbitRule)
         self.assertEqual(rule.smirks, smirks)
         self.assertEqual(rule.package, self.package)
-        self.assertRegex(rule.name, r'Rule \d+')
-        self.assertEqual(rule.description, 'no description')
+        self.assertRegex(rule.name, r"Rule \d+")
+        self.assertEqual(rule.description, "no description")
         self.assertIsNone(rule.reactant_filter_smarts)
         self.assertIsNone(rule.product_filter_smarts)
 
     def test_create_with_all_parameters(self):
         """Test creating SimpleAmbitRule with all parameters."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
-        name = 'Test Rule'
-        description = 'A test biotransformation rule'
-        reactant_filter = '[CH2X4]'
-        product_filter = '[OH]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
+        name = "Test Rule"
+        description = "A test biotransformation rule"
+        reactant_filter = "[CH2X4]"
+        product_filter = "[OH]"
 
         rule = SimpleAmbitRule.create(
             package=self.package,
@@ -47,7 +45,7 @@ class SimpleAmbitRuleTest(TestCase):
             description=description,
             smirks=smirks,
             reactant_filter_smarts=reactant_filter,
-            product_filter_smarts=product_filter
+            product_filter_smarts=product_filter,
         )
 
         self.assertEqual(rule.name, name)
@@ -60,127 +58,114 @@ class SimpleAmbitRuleTest(TestCase):
         """Test that SMIRKS is required for rule creation."""
         with self.assertRaises(ValueError) as cm:
             SimpleAmbitRule.create(package=self.package, smirks=None)
-        self.assertIn('SMIRKS is required', str(cm.exception))
+        self.assertIn("SMIRKS is required", str(cm.exception))
 
         with self.assertRaises(ValueError) as cm:
-            SimpleAmbitRule.create(package=self.package, smirks='')
-        self.assertIn('SMIRKS is required', str(cm.exception))
+            SimpleAmbitRule.create(package=self.package, smirks="")
+        self.assertIn("SMIRKS is required", str(cm.exception))
 
         with self.assertRaises(ValueError) as cm:
-            SimpleAmbitRule.create(package=self.package, smirks='   ')
-        self.assertIn('SMIRKS is required', str(cm.exception))
+            SimpleAmbitRule.create(package=self.package, smirks="   ")
+        self.assertIn("SMIRKS is required", str(cm.exception))
 
-    @patch('epdb.models.FormatConverter.is_valid_smirks')
+    @patch("epdb.models.FormatConverter.is_valid_smirks")
     def test_invalid_smirks_validation(self, mock_is_valid):
         """Test validation of SMIRKS format."""
         mock_is_valid.return_value = False
 
-        invalid_smirks = 'invalid_smirks_string'
+        invalid_smirks = "invalid_smirks_string"
         with self.assertRaises(ValueError) as cm:
-            SimpleAmbitRule.create(
-                package=self.package,
-                smirks=invalid_smirks
-            )
+            SimpleAmbitRule.create(package=self.package, smirks=invalid_smirks)
 
         self.assertIn(f'SMIRKS "{invalid_smirks}" is invalid', str(cm.exception))
         mock_is_valid.assert_called_once_with(invalid_smirks)
 
     def test_smirks_trimming(self):
         """Test that SMIRKS strings are trimmed during creation."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
-        smirks_with_whitespace = f'   {smirks}   '
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
+        smirks_with_whitespace = f"   {smirks}   "
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks_with_whitespace
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks=smirks_with_whitespace)
 
         self.assertEqual(rule.smirks, smirks)
 
     def test_empty_name_and_description_handling(self):
         """Test that empty name and description are handled appropriately."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
         rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks,
-            name='',
-            description='   '
+            package=self.package, smirks=smirks, name="", description="   "
         )
 
-        self.assertRegex(rule.name, r'Rule \d+')
-        self.assertEqual(rule.description, 'no description')
+        self.assertRegex(rule.name, r"Rule \d+")
+        self.assertEqual(rule.description, "no description")
 
     def test_deduplication_basic(self):
         """Test that identical rules are deduplicated."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
-        rule1 = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks,
-            name='Rule 1'
-        )
+        rule1 = SimpleAmbitRule.create(package=self.package, smirks=smirks, name="Rule 1")
 
         rule2 = SimpleAmbitRule.create(
             package=self.package,
             smirks=smirks,
-            name='Rule 2'  # Different name, but same SMIRKS
+            name="Rule 2",  # Different name, but same SMIRKS
         )
 
         self.assertEqual(rule1.pk, rule2.pk)
-        self.assertEqual(SimpleAmbitRule.objects.filter(package=self.package, smirks=smirks).count(), 1)
+        self.assertEqual(
+            SimpleAmbitRule.objects.filter(package=self.package, smirks=smirks).count(), 1
+        )
 
     def test_deduplication_with_filters(self):
         """Test deduplication with filter SMARTS."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
-        reactant_filter = '[CH2X4]'
-        product_filter = '[OH]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
+        reactant_filter = "[CH2X4]"
+        product_filter = "[OH]"
 
         rule1 = SimpleAmbitRule.create(
             package=self.package,
             smirks=smirks,
             reactant_filter_smarts=reactant_filter,
-            product_filter_smarts=product_filter
+            product_filter_smarts=product_filter,
         )
 
         rule2 = SimpleAmbitRule.create(
             package=self.package,
             smirks=smirks,
             reactant_filter_smarts=reactant_filter,
-            product_filter_smarts=product_filter
+            product_filter_smarts=product_filter,
         )
 
         self.assertEqual(rule1.pk, rule2.pk)
 
     def test_no_deduplication_different_filters(self):
         """Test that rules with different filters are not deduplicated."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
         rule1 = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks,
-            reactant_filter_smarts='[CH2X4]'
+            package=self.package, smirks=smirks, reactant_filter_smarts="[CH2X4]"
         )
 
         rule2 = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks,
-            reactant_filter_smarts='[CH3X4]'
+            package=self.package, smirks=smirks, reactant_filter_smarts="[CH3X4]"
         )
 
         self.assertNotEqual(rule1.pk, rule2.pk)
-        self.assertEqual(SimpleAmbitRule.objects.filter(package=self.package, smirks=smirks).count(), 2)
+        self.assertEqual(
+            SimpleAmbitRule.objects.filter(package=self.package, smirks=smirks).count(), 2
+        )
 
     def test_filter_smarts_trimming(self):
         """Test that filter SMARTS are trimmed and handled correctly."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
         # Test with whitespace-only filters (should be treated as None)
         rule = SimpleAmbitRule.create(
             package=self.package,
             smirks=smirks,
-            reactant_filter_smarts='   ',
-            product_filter_smarts='   '
+            reactant_filter_smarts="   ",
+            product_filter_smarts="   ",
         )
 
         self.assertIsNone(rule.reactant_filter_smarts)
@@ -188,94 +173,85 @@ class SimpleAmbitRuleTest(TestCase):
 
     def test_url_property(self):
         """Test the URL property generation."""
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks='[H:1][C:2]>>[H:1][O:2]'
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks="[H:1][C:2]>>[H:1][O:2]")
 
-        expected_url = f'{self.package.url}/simple-ambit-rule/{rule.uuid}'
+        expected_url = f"{self.package.url}/simple-ambit-rule/{rule.uuid}"
         self.assertEqual(rule.url, expected_url)
 
-    @patch('epdb.models.FormatConverter.apply')
+    @patch("epdb.models.FormatConverter.apply")
     def test_apply_method(self, mock_apply):
         """Test the apply method delegates to FormatConverter."""
-        mock_apply.return_value = ['product1', 'product2']
+        mock_apply.return_value = ["product1", "product2"]
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks='[H:1][C:2]>>[H:1][O:2]'
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks="[H:1][C:2]>>[H:1][O:2]")
 
-        test_smiles = 'CCO'
+        test_smiles = "CCO"
         result = rule.apply(test_smiles)
 
         mock_apply.assert_called_once_with(test_smiles, rule.smirks)
-        self.assertEqual(result, ['product1', 'product2'])
+        self.assertEqual(result, ["product1", "product2"])
 
     def test_reactants_smarts_property(self):
         """Test reactants_smarts property extracts correct part of SMIRKS."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
-        expected_reactants = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
+        expected_reactants = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]"
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks=smirks)
 
         self.assertEqual(rule.reactants_smarts, expected_reactants)
 
     def test_products_smarts_property(self):
         """Test products_smarts property extracts correct part of SMIRKS."""
-        smirks = '[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
-        expected_products = '[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]'
+        smirks = "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
+        expected_products = "[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]"
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks=smirks
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks=smirks)
 
         self.assertEqual(rule.products_smarts, expected_products)
 
-    @patch('epdb.models.Package.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()
         mock_package_objects.filter.return_value = mock_qs
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks='[H:1][C:2]>>[H:1][O:2]'
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks="[H:1][C:2]>>[H:1][O:2]")
 
         # Instead of directly assigning, patch the property or use with patch.object
-        with patch.object(type(rule), 'reaction_rule', new_callable=PropertyMock) as mock_reaction_rule:
-            mock_reaction_rule.return_value.filter.return_value.order_by.return_value = ['reaction1', 'reaction2']
+        with patch.object(
+            type(rule), "reaction_rule", new_callable=PropertyMock
+        ) as mock_reaction_rule:
+            mock_reaction_rule.return_value.filter.return_value.order_by.return_value = [
+                "reaction1",
+                "reaction2",
+            ]
 
             result = rule.related_reactions
 
             mock_package_objects.filter.assert_called_once_with(reviewed=True)
             mock_reaction_rule.return_value.filter.assert_called_once_with(package__in=mock_qs)
-            mock_reaction_rule.return_value.filter.return_value.order_by.assert_called_once_with('name')
-            self.assertEqual(result, ['reaction1', 'reaction2'])
+            mock_reaction_rule.return_value.filter.return_value.order_by.assert_called_once_with(
+                "name"
+            )
+            self.assertEqual(result, ["reaction1", "reaction2"])
 
-    @patch('epdb.models.Pathway.objects')
-    @patch('epdb.models.Edge.objects')
+    @patch("epdb.models.Pathway.objects")
+    @patch("epdb.models.Edge.objects")
     def test_related_pathways_property(self, mock_edge_objects, mock_pathway_objects):
         """Test related_pathways property returns correct queryset."""
 
-        mock_related_reactions = ['reaction1', 'reaction2']
+        mock_related_reactions = ["reaction1", "reaction2"]
 
-        with patch.object(SimpleAmbitRule, "related_reactions", new_callable=PropertyMock) as mock_prop:
+        with patch.object(
+            SimpleAmbitRule, "related_reactions", new_callable=PropertyMock
+        ) as mock_prop:
             mock_prop.return_value = mock_related_reactions
 
-            rule = SimpleAmbitRule.create(
-                package=self.package,
-                smirks='[H:1][C:2]>>[H:1][O:2]'
-            )
+            rule = SimpleAmbitRule.create(package=self.package, smirks="[H:1][C:2]>>[H:1][O:2]")
 
             # Mock Edge objects query
             mock_edge_values = MagicMock()
-            mock_edge_values.values.return_value = ['pathway_id1', 'pathway_id2']
+            mock_edge_values.values.return_value = ["pathway_id1", "pathway_id2"]
             mock_edge_objects.filter.return_value = mock_edge_values
 
             # Mock Pathway objects query
@@ -285,52 +261,49 @@ class SimpleAmbitRuleTest(TestCase):
             result = rule.related_pathways
 
             mock_edge_objects.filter.assert_called_once_with(edge_label__in=mock_related_reactions)
-            mock_edge_values.values.assert_called_once_with('pathway_id')
+            mock_edge_values.values.assert_called_once_with("pathway_id")
             mock_pathway_objects.filter.assert_called_once()
             self.assertEqual(result, mock_pathway_qs)
 
-    @patch('epdb.models.IndigoUtils.smirks_to_svg')
+    @patch("epdb.models.IndigoUtils.smirks_to_svg")
     def test_as_svg_property(self, mock_smirks_to_svg):
         """Test as_svg property calls IndigoUtils correctly."""
-        mock_smirks_to_svg.return_value = '<svg>test_svg</svg>'
+        mock_smirks_to_svg.return_value = "<svg>test_svg</svg>"
 
-        rule = SimpleAmbitRule.create(
-            package=self.package,
-            smirks='[H:1][C:2]>>[H:1][O:2]'
-        )
+        rule = SimpleAmbitRule.create(package=self.package, smirks="[H:1][C:2]>>[H:1][O:2]")
 
         result = rule.as_svg
         mock_smirks_to_svg.assert_called_once_with(rule.smirks, True, width=800, height=400)
-        self.assertEqual(result, '<svg>test_svg</svg>')
+        self.assertEqual(result, "<svg>test_svg</svg>")
 
     def test_atomic_transaction(self):
         """Test that rule creation is atomic."""
-        smirks = '[H:1][C:2]>>[H:1][O:2]'
+        smirks = "[H:1][C:2]>>[H:1][O:2]"
 
         # This should work normally
         rule = SimpleAmbitRule.create(package=self.package, smirks=smirks)
         self.assertIsInstance(rule, SimpleAmbitRule)
 
         # Test transaction rollback on error
-        with patch('epdb.models.SimpleAmbitRule.save', side_effect=Exception('Database error')):
+        with patch("epdb.models.SimpleAmbitRule.save", side_effect=Exception("Database error")):
             with self.assertRaises(Exception):
-                SimpleAmbitRule.create(package=self.package, smirks='[H:3][C:4]>>[H:3][O:4]')
+                SimpleAmbitRule.create(package=self.package, smirks="[H:3][C:4]>>[H:3][O:4]")
 
         # Verify no partial data was saved
         self.assertEqual(SimpleAmbitRule.objects.filter(package=self.package).count(), 1)
 
     def test_multiple_duplicate_warning(self):
         """Test logging when multiple duplicates are found."""
-        smirks = '[H:1][C:2]>>[H:1][O:2]'
+        smirks = "[H:1][C:2]>>[H:1][O:2]"
 
         # Create first rule
         rule1 = SimpleAmbitRule.create(package=self.package, smirks=smirks)
 
         # Manually create a duplicate to simulate the error condition
-        rule2 = SimpleAmbitRule(package=self.package, smirks=smirks, name='Manual Rule')
+        rule2 = SimpleAmbitRule(package=self.package, smirks=smirks, name="Manual Rule")
         rule2.save()
 
-        with patch('epdb.models.logger') as mock_logger:
+        with patch("epdb.models.logger") as mock_logger:
             # This should find the existing rule and log an error about multiple matches
             result = SimpleAmbitRule.create(package=self.package, smirks=smirks)
 
@@ -339,24 +312,28 @@ class SimpleAmbitRuleTest(TestCase):
 
             # Should log an error about multiple matches
             mock_logger.error.assert_called()
-            self.assertIn('More than one rule matched', mock_logger.error.call_args[0][0])
+            self.assertIn("More than one rule matched", mock_logger.error.call_args[0][0])
 
     def test_model_fields(self):
         """Test model field properties."""
         rule = SimpleAmbitRule.create(
             package=self.package,
-            smirks='[H:1][C:2]>>[H:1][O:2]',
-            reactant_filter_smarts='[CH3]',
-            product_filter_smarts='[OH]'
+            smirks="[H:1][C:2]>>[H:1][O:2]",
+            reactant_filter_smarts="[CH3]",
+            product_filter_smarts="[OH]",
         )
 
         # Test field properties
-        self.assertFalse(rule._meta.get_field('smirks').blank)
-        self.assertFalse(rule._meta.get_field('smirks').null)
-        self.assertTrue(rule._meta.get_field('reactant_filter_smarts').null)
-        self.assertTrue(rule._meta.get_field('product_filter_smarts').null)
+        self.assertFalse(rule._meta.get_field("smirks").blank)
+        self.assertFalse(rule._meta.get_field("smirks").null)
+        self.assertTrue(rule._meta.get_field("reactant_filter_smarts").null)
+        self.assertTrue(rule._meta.get_field("product_filter_smarts").null)
 
         # Test verbose names
-        self.assertEqual(rule._meta.get_field('smirks').verbose_name, 'SMIRKS')
-        self.assertEqual(rule._meta.get_field('reactant_filter_smarts').verbose_name, 'Reactant Filter SMARTS')
-        self.assertEqual(rule._meta.get_field('product_filter_smarts').verbose_name, 'Product Filter SMARTS')
+        self.assertEqual(rule._meta.get_field("smirks").verbose_name, "SMIRKS")
+        self.assertEqual(
+            rule._meta.get_field("reactant_filter_smarts").verbose_name, "Reactant Filter SMARTS"
+        )
+        self.assertEqual(
+            rule._meta.get_field("product_filter_smarts").verbose_name, "Product Filter SMARTS"
+        )

tests/test_sobjects.py

@@ -1,32 +1,29 @@
 from django.test import TestCase
 
-from epdb.logic import SNode, SEdge, SPathway
+from epdb.logic import SNode, SEdge
 
 
 class SObjectTest(TestCase):
-
     def setUp(self):
         pass
 
     def test_snode_eq(self):
-        snode1 = SNode('CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O', 0)
-        snode2 = SNode('CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O', 0)
+        snode1 = SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)
+        snode2 = SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)
         assert snode1 == snode2
 
     def test_snode_hash(self):
         pass
 
     def test_sedge_eq(self):
-        sedge1 = SEdge([SNode('CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O', 0)],
-                       [SNode('CN1C(=O)NC2=C(C1=O)N(C)C=N2', 1), SNode('C=O', 1)],
-                       rule=None)
-        sedge2 = SEdge([SNode('CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O', 0)],
-                       [SNode('CN1C(=O)NC2=C(C1=O)N(C)C=N2', 1), SNode('C=O', 1)],
-                       rule=None)
+        sedge1 = SEdge(
+            [SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)],
+            [SNode("CN1C(=O)NC2=C(C1=O)N(C)C=N2", 1), SNode("C=O", 1)],
+            rule=None,
+        )
+        sedge2 = SEdge(
+            [SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)],
+            [SNode("CN1C(=O)NC2=C(C1=O)N(C)C=N2", 1), SNode("C=O", 1)],
+            rule=None,
+        )
         assert sedge1 == sedge2
-
-    def test_sedge_hash(self):
-        pass
-
-    def test_spathway(self):
-        pw = SPathway()

tests/views/test_compound_views.py

@@ -3,7 +3,7 @@ from django.urls import reverse
 from envipy_additional_information import Temperature, Interval
 
 from epdb.logic import UserManager, PackageManager
-from epdb.models import Compound, Scenario, ExternalIdentifier, ExternalDatabase
+from epdb.models import Compound, Scenario, ExternalDatabase
 
 
 class CompoundViewTest(TestCase):
@@ -12,21 +12,28 @@ class CompoundViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(CompoundViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=False, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=True,
+            is_active=True,
+        )
         cls.user1_default_package = cls.user1.default_package
-        cls.package = PackageManager.create_package(cls.user1, 'Test', 'Test Pack')
+        cls.package = PackageManager.create_package(cls.user1, "Test", "Test Pack")
 
     def setUp(self):
         self.client.force_login(self.user1)
 
     def test_create_compound(self):
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -38,17 +45,18 @@ class CompoundViewTest(TestCase):
         self.assertEqual(c.name, "1,2-Dichloroethane")
         self.assertEqual(c.description, "Eawag BBD compound c0001")
         self.assertEqual(c.default_structure.smiles, "C(CCl)Cl")
-        self.assertEqual(c.default_structure.canonical_smiles, 'ClCCCl')
+        self.assertEqual(c.default_structure.canonical_smiles, "ClCCCl")
         self.assertEqual(c.structures.all().count(), 2)
         self.assertEqual(self.user1_default_package.compounds.count(), 1)
 
         # Adding the same rule again should return the existing one, hence not increasing the number of rules
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.url, compound_url)
@@ -57,11 +65,12 @@ class CompoundViewTest(TestCase):
 
         # Adding the same rule in a different package should create a new rule
         response = self.client.post(
-            reverse("package compound list", kwargs={'package_uuid': self.package.uuid}), {
+            reverse("package compound list", kwargs={"package_uuid": self.package.uuid}),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -69,11 +78,12 @@ class CompoundViewTest(TestCase):
 
         # adding another reaction should increase count
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "2-Chloroethanol",
                 "compound-description": "Eawag BBD compound c0005",
                 "compound-smiles": "C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -82,11 +92,12 @@ class CompoundViewTest(TestCase):
     # Edit
     def test_edit_rule(self):
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -95,13 +106,17 @@ class CompoundViewTest(TestCase):
         c = Compound.objects.get(url=compound_url)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(self.user1_default_package.uuid),
-                'compound_uuid': str(c.uuid)
-            }), {
+            reverse(
+                "package compound detail",
+                kwargs={
+                    "package_uuid": str(self.user1_default_package.uuid),
+                    "compound_uuid": str(c.uuid),
+                },
+            ),
+            {
                 "compound-name": "Test Compound Adjusted",
                 "compound-description": "New Description",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -121,7 +136,7 @@ class CompoundViewTest(TestCase):
             "Test Desc",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=20, end=30))]
+            [Temperature(interval=Interval(start=20, end=30))],
         )
 
         s2 = Scenario.create(
@@ -130,15 +145,16 @@ class CompoundViewTest(TestCase):
             "Test Desc2",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=10, end=20))]
+            [Temperature(interval=Interval(start=10, end=20))],
         )
 
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -147,36 +163,35 @@ class CompoundViewTest(TestCase):
         c = Compound.objects.get(url=compound_url)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid)
-            }), {
-                "selected-scenarios": [s1.url, s2.url]
-            }
+            reverse(
+                "package compound detail",
+                kwargs={"package_uuid": str(c.package.uuid), "compound_uuid": str(c.uuid)},
+            ),
+            {"selected-scenarios": [s1.url, s2.url]},
         )
 
         self.assertEqual(len(c.scenarios.all()), 2)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid)
-            }), {
-                "selected-scenarios": [s1.url]
-            }
+            reverse(
+                "package compound detail",
+                kwargs={"package_uuid": str(c.package.uuid), "compound_uuid": str(c.uuid)},
+            ),
+            {"selected-scenarios": [s1.url]},
         )
 
         self.assertEqual(len(c.scenarios.all()), 1)
         self.assertEqual(c.scenarios.first().url, s1.url)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid)
-            }), {
+            reverse(
+                "package compound detail",
+                kwargs={"package_uuid": str(c.package.uuid), "compound_uuid": str(c.uuid)},
+            ),
+            {
                 # We have to set an empty string to avoid that the parameter is removed
                 "selected-scenarios": ""
-            }
+            },
         )
 
         self.assertEqual(len(c.scenarios.all()), 0)
@@ -184,11 +199,12 @@ class CompoundViewTest(TestCase):
     #
     def test_copy(self):
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -196,12 +212,13 @@ class CompoundViewTest(TestCase):
         c = Compound.objects.get(url=compound_url)
 
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(self.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": c.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(self.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": c.url},
         )
 
         self.assertEqual(response.status_code, 200)
@@ -215,44 +232,48 @@ class CompoundViewTest(TestCase):
 
         # Copy to the same package should fail
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": c.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(c.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": c.url},
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], f"Can't copy object {compound_url} to the same package!")
+        self.assertEqual(
+            response.json()["error"], f"Can't copy object {compound_url} to the same package!"
+        )
 
     def test_references(self):
         ext_db, _ = ExternalDatabase.objects.get_or_create(
-            name='PubChem Compound',
+            name="PubChem Compound",
             defaults={
-                'full_name': 'PubChem Compound Database',
-                'description': 'Chemical database of small organic molecules',
-                'base_url': 'https://pubchem.ncbi.nlm.nih.gov',
-                'url_pattern': 'https://pubchem.ncbi.nlm.nih.gov/compound/{id}'
-            }
+                "full_name": "PubChem Compound Database",
+                "description": "Chemical database of small organic molecules",
+                "base_url": "https://pubchem.ncbi.nlm.nih.gov",
+                "url_pattern": "https://pubchem.ncbi.nlm.nih.gov/compound/{id}",
+            },
         )
 
         ext_db2, _ = ExternalDatabase.objects.get_or_create(
-            name='PubChem Substance',
+            name="PubChem Substance",
             defaults={
-                'full_name': 'PubChem Substance Database',
-                'description': 'Database of chemical substances',
-                'base_url': 'https://pubchem.ncbi.nlm.nih.gov',
-                'url_pattern': 'https://pubchem.ncbi.nlm.nih.gov/substance/{id}'
-            }
+                "full_name": "PubChem Substance Database",
+                "description": "Database of chemical substances",
+                "base_url": "https://pubchem.ncbi.nlm.nih.gov",
+                "url_pattern": "https://pubchem.ncbi.nlm.nih.gov/substance/{id}",
+            },
         )
 
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -260,42 +281,49 @@ class CompoundViewTest(TestCase):
         c = Compound.objects.get(url=compound_url)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid),
-            }), {
-                'selected-database': ext_db.pk,
-                'identifier': '25154249'
-            }
+            reverse(
+                "package compound detail",
+                kwargs={
+                    "package_uuid": str(c.package.uuid),
+                    "compound_uuid": str(c.uuid),
+                },
+            ),
+            {"selected-database": ext_db.pk, "identifier": "25154249"},
         )
 
         self.assertEqual(c.external_identifiers.count(), 1)
         self.assertEqual(c.external_identifiers.first().database, ext_db)
-        self.assertEqual(c.external_identifiers.first().identifier_value, '25154249')
-        self.assertEqual(c.external_identifiers.first().url, 'https://pubchem.ncbi.nlm.nih.gov/compound/25154249')
+        self.assertEqual(c.external_identifiers.first().identifier_value, "25154249")
+        self.assertEqual(
+            c.external_identifiers.first().url, "https://pubchem.ncbi.nlm.nih.gov/compound/25154249"
+        )
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid),
-            }), {
-                'selected-database': ext_db2.pk,
-                'identifier': '25154249'
-            }
+            reverse(
+                "package compound detail",
+                kwargs={
+                    "package_uuid": str(c.package.uuid),
+                    "compound_uuid": str(c.uuid),
+                },
+            ),
+            {"selected-database": ext_db2.pk, "identifier": "25154249"},
         )
 
         self.assertEqual(c.external_identifiers.count(), 2)
         self.assertEqual(c.external_identifiers.last().database, ext_db2)
-        self.assertEqual(c.external_identifiers.last().identifier_value, '25154249')
-        self.assertEqual(c.external_identifiers.last().url, 'https://pubchem.ncbi.nlm.nih.gov/substance/25154249')
+        self.assertEqual(c.external_identifiers.last().identifier_value, "25154249")
+        self.assertEqual(
+            c.external_identifiers.last().url, "https://pubchem.ncbi.nlm.nih.gov/substance/25154249"
+        )
 
     def test_delete(self):
         response = self.client.post(
-            reverse("compounds"), {
+            reverse("compounds"),
+            {
                 "compound-name": "1,2-Dichloroethane",
                 "compound-description": "Eawag BBD compound c0001",
                 "compound-smiles": "C(CCl)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -304,12 +332,11 @@ class CompoundViewTest(TestCase):
         c = Compound.objects.get(url=compound_url)
 
         response = self.client.post(
-            reverse("package compound detail", kwargs={
-                'package_uuid': str(c.package.uuid),
-                'compound_uuid': str(c.uuid)
-            }), {
-                "hidden": "delete"
-            }
+            reverse(
+                "package compound detail",
+                kwargs={"package_uuid": str(c.package.uuid), "compound_uuid": str(c.uuid)},
+            ),
+            {"hidden": "delete"},
         )
 
         self.assertEqual(self.user1_default_package.compounds.count(), 0)

tests/views/test_model_views.py

@@ -2,8 +2,8 @@ from django.test import TestCase, override_settings
 from django.urls import reverse
 from django.conf import settings as s
 
-from epdb.logic import UserManager, PackageManager
-from epdb.models import Pathway, Edge, Package, User
+from epdb.logic import UserManager
+from epdb.models import Package, User
 
 
 @override_settings(MODEL_DIR=s.FIXTURE_DIRS[0] / "models")
@@ -13,10 +13,16 @@ class PathwayViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(PathwayViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=True, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=True,
+            add_to_group=True,
+            is_active=True,
+        )
         cls.user1_default_package = cls.user1.default_package
-        cls.model_package = Package.objects.get(name='Fixtures')
+        cls.model_package = Package.objects.get(name="Fixtures")
 
     def setUp(self):
         self.client.force_login(self.user1)
@@ -24,90 +30,96 @@ class PathwayViewTest(TestCase):
     def test_predict(self):
         self.client.force_login(User.objects.get(username="admin"))
         response = self.client.get(
-            reverse("package model detail", kwargs={
-                'package_uuid': str(self.model_package.uuid),
-                'model_uuid': str(self.model_package.models.first().uuid)
-            }), {
-                'classify': 'ILikeCats!',
-                'smiles': 'CCN(CC)C(=O)C1=CC(=CC=C1)CO',
-            }
+            reverse(
+                "package model detail",
+                kwargs={
+                    "package_uuid": str(self.model_package.uuid),
+                    "model_uuid": str(self.model_package.models.first().uuid),
+                },
+            ),
+            {
+                "classify": "ILikeCats!",
+                "smiles": "CCN(CC)C(=O)C1=CC(=CC=C1)CO",
+            },
         )
 
         expected = [
             {
-                'products': [
-                    [
-                        'O=C(O)C1=CC(CO)=CC=C1',
-                        'CCNCC'
-                    ]
-                ],
-                'probability': 0.25,
-                'btrule': {
-                    'url': 'http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/0e6e9290-b658-4450-b291-3ec19fa19206',
-                    'name': 'bt0430-4011'
-                }
-            }, {
-                'products': [
-                    [
-                        'CCNC(=O)C1=CC(CO)=CC=C1',
-                        'CC=O'
-                    ]
-                ], 'probability': 0.0,
-                'btrule': {
-                    'url': 'http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/27a3a353-0b66-4228-bd16-e407949e90df',
-                    'name': 'bt0243-4301'
-                }
-            }, {
-                'products': [
-                    [
-                        'CCN(CC)C(=O)C1=CC(C=O)=CC=C1'
-                    ]
-                ], 'probability': 0.75,
-                'btrule': {
-                    'url': 'http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/2f2e0c39-e109-4836-959f-2bda2524f022',
-                    'name': 'bt0001-3568'
-                }
-            }
+                "products": [["O=C(O)C1=CC(CO)=CC=C1", "CCNCC"]],
+                "probability": 0.25,
+                "btrule": {
+                    "url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/0e6e9290-b658-4450-b291-3ec19fa19206",
+                    "name": "bt0430-4011",
+                },
+            },
+            {
+                "products": [["CCNC(=O)C1=CC(CO)=CC=C1", "CC=O"]],
+                "probability": 0.0,
+                "btrule": {
+                    "url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/27a3a353-0b66-4228-bd16-e407949e90df",
+                    "name": "bt0243-4301",
+                },
+            },
+            {
+                "products": [["CCN(CC)C(=O)C1=CC(C=O)=CC=C1"]],
+                "probability": 0.75,
+                "btrule": {
+                    "url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/2f2e0c39-e109-4836-959f-2bda2524f022",
+                    "name": "bt0001-3568",
+                },
+            },
         ]
 
         actual = response.json()
         self.assertEqual(actual, expected)
 
         response = self.client.get(
-            reverse("package model detail", kwargs={
-                'package_uuid': str(self.model_package.uuid),
-                'model_uuid': str(self.model_package.models.first().uuid)
-            }), {
-                'classify': 'ILikeCats!',
-                'smiles': '',
-            }
+            reverse(
+                "package model detail",
+                kwargs={
+                    "package_uuid": str(self.model_package.uuid),
+                    "model_uuid": str(self.model_package.models.first().uuid),
+                },
+            ),
+            {
+                "classify": "ILikeCats!",
+                "smiles": "",
+            },
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], 'Received empty SMILES')
+        self.assertEqual(response.json()["error"], "Received empty SMILES")
 
         response = self.client.get(
-            reverse("package model detail", kwargs={
-                'package_uuid': str(self.model_package.uuid),
-                'model_uuid': str(self.model_package.models.first().uuid)
-            }), {
-                'classify': 'ILikeCats!',
-                'smiles': '  ',  # Input should be stripped
-            }
+            reverse(
+                "package model detail",
+                kwargs={
+                    "package_uuid": str(self.model_package.uuid),
+                    "model_uuid": str(self.model_package.models.first().uuid),
+                },
+            ),
+            {
+                "classify": "ILikeCats!",
+                "smiles": "  ",  # Input should be stripped
+            },
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], 'Received empty SMILES')
+        self.assertEqual(response.json()["error"], "Received empty SMILES")
 
         response = self.client.get(
-            reverse("package model detail", kwargs={
-                'package_uuid': str(self.model_package.uuid),
-                'model_uuid': str(self.model_package.models.first().uuid)
-            }), {
-                'classify': 'ILikeCats!',
-                'smiles': 'RandomInput',
-            }
+            reverse(
+                "package model detail",
+                kwargs={
+                    "package_uuid": str(self.model_package.uuid),
+                    "model_uuid": str(self.model_package.models.first().uuid),
+                },
+            ),
+            {
+                "classify": "ILikeCats!",
+                "smiles": "RandomInput",
+            },
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], '"RandomInput" is not a valid SMILES')
+        self.assertEqual(response.json()["error"], '"RandomInput" is not a valid SMILES')

tests/views/test_package_views.py

@@ -13,19 +13,34 @@ class PackageViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(PackageViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=False, add_to_group=True, is_active=True)
-        cls.user2 = UserManager.create_user("user2", "user2@envipath.com", "SuperSafe",
-                                            set_setting=False, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=True,
+            is_active=True,
+        )
+        cls.user2 = UserManager.create_user(
+            "user2",
+            "user2@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=True,
+            is_active=True,
+        )
 
     def setUp(self):
         self.client.force_login(self.user1)
 
     def test_create_package(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 302)
         package_url = response.url
 
@@ -41,13 +56,12 @@ class PackageViewTest(TestCase):
         file = SimpleUploadedFile(
             "Fixture_Package.json",
             open(s.FIXTURE_DIRS[0] / "Fixture_Package.json", "rb").read(),
-            content_type="application/json"
+            content_type="application/json",
         )
 
-        response = self.client.post(reverse("packages"), {
-            "file": file,
-            "hidden": "import-package-json"
-        })
+        response = self.client.post(
+            reverse("packages"), {"file": file, "hidden": "import-package-json"}
+        )
 
         self.assertEqual(response.status_code, 302)
         package_url = response.url
@@ -67,13 +81,12 @@ class PackageViewTest(TestCase):
         file = SimpleUploadedFile(
             "EAWAG-BBD.json",
             open(s.FIXTURE_DIRS[0] / "packages" / "2025-07-18" / "EAWAG-BBD.json", "rb").read(),
-            content_type="application/json"
+            content_type="application/json",
         )
 
-        response = self.client.post(reverse("packages"), {
-            "file": file,
-            "hidden": "import-legacy-package-json"
-        })
+        response = self.client.post(
+            reverse("packages"), {"file": file, "hidden": "import-legacy-package-json"}
+        )
 
         self.assertEqual(response.status_code, 302)
         package_url = response.url
@@ -90,17 +103,23 @@ class PackageViewTest(TestCase):
         self.assertEqual(upp.permission, Permission.ALL[0])
 
     def test_edit_package(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 302)
         package_url = response.url
 
-        self.client.post(package_url, {
+        self.client.post(
+            package_url,
+            {
                 "package-name": "New Name",
                 "package-description": "New Description",
-        })
+            },
+        )
 
         p = Package.objects.get(url=package_url)
 
@@ -108,10 +127,13 @@ class PackageViewTest(TestCase):
         self.assertEqual(p.description, "New Description")
 
     def test_edit_package_permissions(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 302)
         package_url = response.url
         p = Package.objects.get(url=package_url)
@@ -119,57 +141,63 @@ class PackageViewTest(TestCase):
         with self.assertRaises(UserPackagePermission.DoesNotExist):
             UserPackagePermission.objects.get(package=p, user=self.user2)
 
-        self.client.post(package_url, {
+        self.client.post(
+            package_url,
+            {
                 "grantee": self.user2.url,
                 "read": "on",
                 "write": "on",
-        })
+            },
+        )
 
         upp = UserPackagePermission.objects.get(package=p, user=self.user2)
 
         self.assertEqual(upp.permission, Permission.WRITE[0])
 
     def test_publish_package(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 302)
         package_url = response.url
         p = Package.objects.get(url=package_url)
 
-        self.client.post(package_url, {
-            "hidden": "publish-package"
-        })
+        self.client.post(package_url, {"hidden": "publish-package"})
 
         self.assertEqual(Group.objects.filter(public=True).count(), 1)
         g = Group.objects.get(public=True)
         gpp = GroupPackagePermission.objects.get(package=p, group=g)
         self.assertEqual(gpp.permission, Permission.READ[0])
 
-
     def test_set_package_license(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
 
         package_url = response.url
         p = Package.objects.get(url=package_url)
 
-        self.client.post(package_url, {
-            "license": "no-license"
-        })
+        self.client.post(package_url, {"license": "no-license"})
 
         self.assertIsNone(p.license)
         # TODO test others
 
-
     def test_delete_package(self):
-        response = self.client.post(reverse("packages"), {
+        response = self.client.post(
+            reverse("packages"),
+            {
                 "package-name": "Test Package",
                 "package-description": "Just a Description",
-        })
+            },
+        )
 
         package_url = response.url
         p = Package.objects.get(url=package_url)
@@ -182,11 +210,11 @@ class PackageViewTest(TestCase):
     def test_delete_default_package(self):
         self.client.force_login(self.user1)
         # Try to delete the default package
-        response = self.client.post(self.user1.default_package.url, {
-            "hidden": "delete"
-        })
+        response = self.client.post(self.user1.default_package.url, {"hidden": "delete"})
 
         self.assertEqual(response.status_code, 400)
-        self.assertTrue(f'You cannot delete the default package. '
-                        f'If you want to delete this package you have to '
-                        f'set another default package first' in response.content.decode())
+        self.assertTrue(
+            "You cannot delete the default package. "
+            "If you want to delete this package you have to "
+            "set another default package first" in response.content.decode()
+        )

tests/views/test_pathway_views.py

@@ -5,6 +5,7 @@ from django.conf import settings as s
 from epdb.logic import UserManager, PackageManager
 from epdb.models import Pathway, Edge
 
+
 @override_settings(MODEL_DIR=s.FIXTURE_DIRS[0] / "models")
 class PathwayViewTest(TestCase):
     fixtures = ["test_fixtures_incl_model.jsonl.gz"]
@@ -12,41 +13,52 @@ class PathwayViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(PathwayViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=True, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=True,
+            add_to_group=True,
+            is_active=True,
+        )
         cls.user1_default_package = cls.user1.default_package
-        cls.package = PackageManager.create_package(cls.user1, 'Test', 'Test Pack')
+        cls.package = PackageManager.create_package(cls.user1, "Test", "Test Pack")
 
     def setUp(self):
         self.client.force_login(self.user1)
 
     def test_predict_pathway(self):
-        response = self.client.post(reverse("pathways"), {
-            'name': 'Test Pathway',
-            'description': 'Just a Description',
-            'predict': 'predict',
-            'smiles': 'CCN(CC)C(=O)C1=CC(=CC=C1)CO',
-        })
+        response = self.client.post(
+            reverse("pathways"),
+            {
+                "name": "Test Pathway",
+                "description": "Just a Description",
+                "predict": "predict",
+                "smiles": "CCN(CC)C(=O)C1=CC(=CC=C1)CO",
+            },
+        )
         self.assertEqual(response.status_code, 302)
         pathway_url = response.url
 
         pw = Pathway.objects.get(url=pathway_url)
         self.assertEqual(self.user1_default_package, pw.package)
 
-        self.assertEqual(pw.name, 'Test Pathway')
-        self.assertEqual(pw.description, 'Just a Description')
+        self.assertEqual(pw.name, "Test Pathway")
+        self.assertEqual(pw.description, "Just a Description")
         self.assertEqual(len(pw.root_nodes), 1)
-        self.assertEqual(pw.root_nodes.first().default_node_label.smiles, 'CCN(CC)C(=O)C1=CC(CO)=CC=C1')
+        self.assertEqual(
+            pw.root_nodes.first().default_node_label.smiles, "CCN(CC)C(=O)C1=CC(CO)=CC=C1"
+        )
 
         first_level_nodes = {
             # Edge 1
-            'CCN(CC)C(=O)C1=CC(C=O)=CC=C1',
+            "CCN(CC)C(=O)C1=CC(C=O)=CC=C1",
             # Edge 2
-            'CCNC(=O)C1=CC(CO)=CC=C1',
-            'CC=O',
+            "CCNC(=O)C1=CC(CO)=CC=C1",
+            "CC=O",
             # Edge 3
-            'CCNCC',
-            'O=C(O)C1=CC(CO)=CC=C1',
+            "CCNCC",
+            "O=C(O)C1=CC(CO)=CC=C1",
         }
 
         predicted_nodes = set()
@@ -60,32 +72,36 @@ class PathwayViewTest(TestCase):
 
     def test_predict_package_pathway(self):
         response = self.client.post(
-            reverse("package pathway list", kwargs={'package_uuid': str(self.package.uuid)}), {
-                'name': 'Test Pathway',
-                'description': 'Just a Description',
-                'predict': 'predict',
-                'smiles': 'CCN(CC)C(=O)C1=CC(=CC=C1)CO',
-            })
+            reverse("package pathway list", kwargs={"package_uuid": str(self.package.uuid)}),
+            {
+                "name": "Test Pathway",
+                "description": "Just a Description",
+                "predict": "predict",
+                "smiles": "CCN(CC)C(=O)C1=CC(=CC=C1)CO",
+            },
+        )
         self.assertEqual(response.status_code, 302)
         pathway_url = response.url
 
         pw = Pathway.objects.get(url=pathway_url)
         self.assertEqual(self.package, pw.package)
 
-        self.assertEqual(pw.name, 'Test Pathway')
-        self.assertEqual(pw.description, 'Just a Description')
+        self.assertEqual(pw.name, "Test Pathway")
+        self.assertEqual(pw.description, "Just a Description")
         self.assertEqual(len(pw.root_nodes), 1)
-        self.assertEqual(pw.root_nodes.first().default_node_label.smiles, 'CCN(CC)C(=O)C1=CC(CO)=CC=C1')
+        self.assertEqual(
+            pw.root_nodes.first().default_node_label.smiles, "CCN(CC)C(=O)C1=CC(CO)=CC=C1"
+        )
 
         first_level_nodes = {
             # Edge 1
-            'CCN(CC)C(=O)C1=CC(C=O)=CC=C1',
+            "CCN(CC)C(=O)C1=CC(C=O)=CC=C1",
             # Edge 2
-            'CCNC(=O)C1=CC(CO)=CC=C1',
-            'CC=O',
+            "CCNC(=O)C1=CC(CO)=CC=C1",
+            "CC=O",
             # Edge 3
-            'CCNCC',
-            'O=C(O)C1=CC(CO)=CC=C1',
+            "CCNCC",
+            "O=C(O)C1=CC(CO)=CC=C1",
         }
 
         predicted_nodes = set()

tests/views/test_reaction_views.py

@@ -3,7 +3,7 @@ from django.urls import reverse
 from envipy_additional_information import Temperature, Interval
 
 from epdb.logic import UserManager, PackageManager
-from epdb.models import Reaction, Scenario, ExternalIdentifier, ExternalDatabase
+from epdb.models import Reaction, Scenario, ExternalDatabase
 
 
 class ReactionViewTest(TestCase):
@@ -12,21 +12,28 @@ class ReactionViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(ReactionViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=False, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=True,
+            is_active=True,
+        )
         cls.user1_default_package = cls.user1.default_package
-        cls.package = PackageManager.create_package(cls.user1, 'Test', 'Test Pack')
+        cls.package = PackageManager.create_package(cls.user1, "Test", "Test Pack")
 
     def setUp(self):
         self.client.force_login(self.user1)
 
     def test_create_reaction(self):
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -42,11 +49,12 @@ class ReactionViewTest(TestCase):
 
         # Adding the same rule again should return the existing one, hence not increasing the number of rules
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.url, reaction_url)
@@ -55,11 +63,12 @@ class ReactionViewTest(TestCase):
 
         # Adding the same rule in a different package should create a new rule
         response = self.client.post(
-            reverse("package reaction list", kwargs={'package_uuid': self.package.uuid}), {
+            reverse("package reaction list", kwargs={"package_uuid": self.package.uuid}),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -67,11 +76,12 @@ class ReactionViewTest(TestCase):
 
         # adding another reaction should increase count
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0002",
                 "reaction-description": "Description for Eawag BBD reaction r0002",
                 "reaction-smirks": "C(CO)Cl>>C(C=O)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -80,11 +90,12 @@ class ReactionViewTest(TestCase):
     # Edit
     def test_edit_rule(self):
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -93,13 +104,17 @@ class ReactionViewTest(TestCase):
         r = Reaction.objects.get(url=reaction_url)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(self.user1_default_package.uuid),
-                'reaction_uuid': str(r.uuid)
-            }), {
+            reverse(
+                "package reaction detail",
+                kwargs={
+                    "package_uuid": str(self.user1_default_package.uuid),
+                    "reaction_uuid": str(r.uuid),
+                },
+            ),
+            {
                 "reaction-name": "Test Reaction Adjusted",
                 "reaction-description": "New Description",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -119,7 +134,7 @@ class ReactionViewTest(TestCase):
             "Test Desc",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=20, end=30))]
+            [Temperature(interval=Interval(start=20, end=30))],
         )
 
         s2 = Scenario.create(
@@ -128,15 +143,16 @@ class ReactionViewTest(TestCase):
             "Test Desc2",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=10, end=20))]
+            [Temperature(interval=Interval(start=10, end=20))],
         )
 
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -144,47 +160,47 @@ class ReactionViewTest(TestCase):
         r = Reaction.objects.get(url=reaction_url)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid)
-            }), {
-                "selected-scenarios": [s1.url, s2.url]
-            }
+            reverse(
+                "package reaction detail",
+                kwargs={"package_uuid": str(r.package.uuid), "reaction_uuid": str(r.uuid)},
+            ),
+            {"selected-scenarios": [s1.url, s2.url]},
         )
 
         self.assertEqual(len(r.scenarios.all()), 2)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid)
-            }), {
-                "selected-scenarios": [s1.url]
-            }
+            reverse(
+                "package reaction detail",
+                kwargs={"package_uuid": str(r.package.uuid), "reaction_uuid": str(r.uuid)},
+            ),
+            {"selected-scenarios": [s1.url]},
         )
 
         self.assertEqual(len(r.scenarios.all()), 1)
         self.assertEqual(r.scenarios.first().url, s1.url)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid)
-            }), {
+            reverse(
+                "package reaction detail",
+                kwargs={"package_uuid": str(r.package.uuid), "reaction_uuid": str(r.uuid)},
+            ),
+            {
                 # We have to set an empty string to avoid that the parameter is removed
                 "selected-scenarios": ""
-            }
+            },
         )
 
         self.assertEqual(len(r.scenarios.all()), 0)
 
     def test_copy(self):
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -192,12 +208,13 @@ class ReactionViewTest(TestCase):
         r = Reaction.objects.get(url=reaction_url)
 
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(self.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": r.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(self.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": r.url},
         )
 
         self.assertEqual(response.status_code, 200)
@@ -211,44 +228,48 @@ class ReactionViewTest(TestCase):
 
         # Copy to the same package should fail
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": r.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(r.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": r.url},
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], f"Can't copy object {reaction_url} to the same package!")
+        self.assertEqual(
+            response.json()["error"], f"Can't copy object {reaction_url} to the same package!"
+        )
 
     def test_references(self):
         ext_db, _ = ExternalDatabase.objects.get_or_create(
-            name='KEGG Reaction',
+            name="KEGG Reaction",
             defaults={
-                'full_name': 'KEGG Reaction Database',
-                'description': 'Database of biochemical reactions',
-                'base_url': 'https://www.genome.jp',
-                'url_pattern': 'https://www.genome.jp/entry/{id}'
-            }
+                "full_name": "KEGG Reaction Database",
+                "description": "Database of biochemical reactions",
+                "base_url": "https://www.genome.jp",
+                "url_pattern": "https://www.genome.jp/entry/{id}",
+            },
         )
 
         ext_db2, _ = ExternalDatabase.objects.get_or_create(
-            name='RHEA',
+            name="RHEA",
             defaults={
-                'full_name': 'RHEA Reaction Database',
-                'description': 'Comprehensive resource of biochemical reactions',
-                'base_url': 'https://www.rhea-db.org',
-                'url_pattern': 'https://www.rhea-db.org/rhea/{id}'
+                "full_name": "RHEA Reaction Database",
+                "description": "Comprehensive resource of biochemical reactions",
+                "base_url": "https://www.rhea-db.org",
+                "url_pattern": "https://www.rhea-db.org/rhea/{id}",
             },
         )
 
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -256,45 +277,49 @@ class ReactionViewTest(TestCase):
         r = Reaction.objects.get(url=reaction_url)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid),
-            }), {
-                'selected-database': ext_db.pk,
-                'identifier': 'C12345'
-            }
+            reverse(
+                "package reaction detail",
+                kwargs={
+                    "package_uuid": str(r.package.uuid),
+                    "reaction_uuid": str(r.uuid),
+                },
+            ),
+            {"selected-database": ext_db.pk, "identifier": "C12345"},
         )
 
         self.assertEqual(r.external_identifiers.count(), 1)
         self.assertEqual(r.external_identifiers.first().database, ext_db)
-        self.assertEqual(r.external_identifiers.first().identifier_value, 'C12345')
+        self.assertEqual(r.external_identifiers.first().identifier_value, "C12345")
         # TODO Fixture contains old url template there the real test fails, use old value instead
         # self.assertEqual(r.external_identifiers.first().url, 'https://www.genome.jp/entry/C12345')
-        self.assertEqual(r.external_identifiers.first().url, 'https://www.genome.jp/entry/reaction+C12345')
+        self.assertEqual(
+            r.external_identifiers.first().url, "https://www.genome.jp/entry/reaction+C12345"
+        )
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid),
-            }), {
-                'selected-database': ext_db2.pk,
-                'identifier': '60116'
-            }
+            reverse(
+                "package reaction detail",
+                kwargs={
+                    "package_uuid": str(r.package.uuid),
+                    "reaction_uuid": str(r.uuid),
+                },
+            ),
+            {"selected-database": ext_db2.pk, "identifier": "60116"},
         )
 
         self.assertEqual(r.external_identifiers.count(), 2)
         self.assertEqual(r.external_identifiers.last().database, ext_db2)
-        self.assertEqual(r.external_identifiers.last().identifier_value, '60116')
-        self.assertEqual(r.external_identifiers.last().url, 'https://www.rhea-db.org/rhea/60116')
-
+        self.assertEqual(r.external_identifiers.last().identifier_value, "60116")
+        self.assertEqual(r.external_identifiers.last().url, "https://www.rhea-db.org/rhea/60116")
 
     def test_delete(self):
         response = self.client.post(
-            reverse("reactions"), {
+            reverse("reactions"),
+            {
                 "reaction-name": "Eawag BBD reaction r0001",
                 "reaction-description": "Description for Eawag BBD reaction r0001",
                 "reaction-smirks": "C(CCl)Cl>>C(CO)Cl",
-            }
+            },
         )
         self.assertEqual(response.status_code, 302)
 
@@ -302,12 +327,11 @@ class ReactionViewTest(TestCase):
         r = Reaction.objects.get(url=reaction_url)
 
         response = self.client.post(
-            reverse("package reaction detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'reaction_uuid': str(r.uuid)
-            }), {
-                "hidden": "delete"
-            }
+            reverse(
+                "package reaction detail",
+                kwargs={"package_uuid": str(r.package.uuid), "reaction_uuid": str(r.uuid)},
+            ),
+            {"hidden": "delete"},
         )
 
         self.assertEqual(self.user1_default_package.reactions.count(), 0)

tests/views/test_rule_views.py

@@ -12,22 +12,29 @@ class RuleViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(RuleViewTest, cls).setUpClass()
-        cls.user1 = UserManager.create_user("user1", "user1@envipath.com", "SuperSafe",
-                                            set_setting=False, add_to_group=True, is_active=True)
+        cls.user1 = UserManager.create_user(
+            "user1",
+            "user1@envipath.com",
+            "SuperSafe",
+            set_setting=False,
+            add_to_group=True,
+            is_active=True,
+        )
         cls.user1_default_package = cls.user1.default_package
-        cls.package = PackageManager.create_package(cls.user1, 'Test', 'Test Pack')
+        cls.package = PackageManager.create_package(cls.user1, "Test", "Test Pack")
 
     def setUp(self):
         self.client.force_login(self.user1)
 
     def test_create_rule(self):
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -38,18 +45,21 @@ class RuleViewTest(TestCase):
         self.assertEqual(r.package, self.user1_default_package)
         self.assertEqual(r.name, "Test Rule")
         self.assertEqual(r.description, "Just a Description")
-        self.assertEqual(r.smirks,
-                         "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]")
+        self.assertEqual(
+            r.smirks,
+            "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
+        )
         self.assertEqual(self.user1_default_package.rules.count(), 1)
 
         # Adding the same rule again should return the existing one, hence not increasing the number of rules
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.url, rule_url)
@@ -58,12 +68,13 @@ class RuleViewTest(TestCase):
 
         # Adding the same rule in a different package should create a new rule
         response = self.client.post(
-            reverse("package rule list", kwargs={'package_uuid': self.package.uuid}), {
+            reverse("package rule list", kwargs={"package_uuid": self.package.uuid}),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -72,12 +83,13 @@ class RuleViewTest(TestCase):
     # Edit
     def test_edit_rule(self):
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -86,13 +98,17 @@ class RuleViewTest(TestCase):
         r = Rule.objects.get(url=rule_url)
 
         response = self.client.post(
-            reverse("package rule detail", kwargs={
-                'package_uuid': str(self.user1_default_package.uuid),
-                'rule_uuid': str(r.uuid)
-            }), {
+            reverse(
+                "package rule detail",
+                kwargs={
+                    "package_uuid": str(self.user1_default_package.uuid),
+                    "rule_uuid": str(r.uuid),
+                },
+            ),
+            {
                 "rule-name": "Test Rule Adjusted",
                 "rule-description": "New Description",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -108,7 +124,7 @@ class RuleViewTest(TestCase):
             "Test Desc",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=20, end=30))]
+            [Temperature(interval=Interval(start=20, end=30))],
         )
 
         s2 = Scenario.create(
@@ -117,16 +133,17 @@ class RuleViewTest(TestCase):
             "Test Desc2",
             "2025-10",
             "soil",
-            [Temperature(interval=Interval(start=10, end=20))]
+            [Temperature(interval=Interval(start=10, end=20))],
         )
 
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -134,48 +151,48 @@ class RuleViewTest(TestCase):
         r = Rule.objects.get(url=rule_url)
 
         response = self.client.post(
-            reverse("package rule detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'rule_uuid': str(r.uuid)
-            }), {
-                "selected-scenarios": [s1.url, s2.url]
-            }
+            reverse(
+                "package rule detail",
+                kwargs={"package_uuid": str(r.package.uuid), "rule_uuid": str(r.uuid)},
+            ),
+            {"selected-scenarios": [s1.url, s2.url]},
         )
 
         self.assertEqual(len(r.scenarios.all()), 2)
 
         response = self.client.post(
-            reverse("package rule detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'rule_uuid': str(r.uuid)
-            }), {
-                "selected-scenarios": [s1.url]
-            }
+            reverse(
+                "package rule detail",
+                kwargs={"package_uuid": str(r.package.uuid), "rule_uuid": str(r.uuid)},
+            ),
+            {"selected-scenarios": [s1.url]},
         )
 
         self.assertEqual(len(r.scenarios.all()), 1)
         self.assertEqual(r.scenarios.first().url, s1.url)
 
         response = self.client.post(
-            reverse("package rule detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'rule_uuid': str(r.uuid)
-            }), {
+            reverse(
+                "package rule detail",
+                kwargs={"package_uuid": str(r.package.uuid), "rule_uuid": str(r.uuid)},
+            ),
+            {
                 # We have to set an empty string to avoid that the parameter is removed
                 "selected-scenarios": ""
-            }
+            },
         )
 
         self.assertEqual(len(r.scenarios.all()), 0)
 
     def test_copy(self):
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
 
         self.assertEqual(response.status_code, 302)
@@ -183,12 +200,13 @@ class RuleViewTest(TestCase):
         r = Rule.objects.get(url=rule_url)
 
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(self.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": r.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(self.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": r.url},
         )
 
         self.assertEqual(response.status_code, 200)
@@ -202,26 +220,29 @@ class RuleViewTest(TestCase):
 
         # Copy to the same package should fail
         response = self.client.post(
-            reverse("package detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-            }), {
-                "hidden": "copy",
-                "object_to_copy": r.url
-            }
+            reverse(
+                "package detail",
+                kwargs={
+                    "package_uuid": str(r.package.uuid),
+                },
+            ),
+            {"hidden": "copy", "object_to_copy": r.url},
         )
 
         self.assertEqual(response.status_code, 400)
-        self.assertEqual(response.json()['error'], f"Can't copy object {rule_url} to the same package!")
-
+        self.assertEqual(
+            response.json()["error"], f"Can't copy object {rule_url} to the same package!"
+        )
 
     def test_delete(self):
         response = self.client.post(
-            reverse("rules"), {
+            reverse("rules"),
+            {
                 "rule-name": "Test Rule",
                 "rule-description": "Just a Description",
                 "rule-smirks": "[H:5][C:1]([#6:6])([#1,#9,#17,#35,#53:4])[#9,#17,#35,#53]>>[H:5][C:1]([#6:6])([#8])[#1,#9,#17,#35,#53:4]",
                 "rule-type": "SimpleAmbitRule",
-            }
+            },
         )
         self.assertEqual(response.status_code, 302)
 
@@ -229,12 +250,11 @@ class RuleViewTest(TestCase):
         r = Rule.objects.get(url=rule_url)
 
         response = self.client.post(
-            reverse("package rule detail", kwargs={
-                'package_uuid': str(r.package.uuid),
-                'rule_uuid': str(r.uuid)
-            }), {
-                "hidden": "delete"
-            }
+            reverse(
+                "package rule detail",
+                kwargs={"package_uuid": str(r.package.uuid), "rule_uuid": str(r.uuid)},
+            ),
+            {"hidden": "delete"},
         )
 
         self.assertEqual(self.user1_default_package.rules.count(), 0)

tests/views/test_user_views.py

@@ -11,70 +11,81 @@ class UserViewTest(TestCase):
     @classmethod
     def setUpClass(cls):
         super(UserViewTest, 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')
+        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_login_with_valid_credentials(self):
-        response = self.client.post(reverse("login"), {
+        response = self.client.post(
+            reverse("login"),
+            {
                 "username": "user0",
-            "password": 'SuperSafe',
-        })
+                "password": "SuperSafe",
+            },
+        )
         self.assertRedirects(response, reverse("index"))
         self.assertTrue(response.wsgi_request.user.is_authenticated)
 
     def test_login_with_invalid_credentials(self):
-        response = self.client.post(reverse("login"), {
+        response = self.client.post(
+            reverse("login"),
+            {
                 "username": "user0",
                 "password": "wrongpassword",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 200)
         self.assertFalse(response.wsgi_request.user.is_authenticated)
 
     def test_register(self):
-        response = self.client.post(reverse("register"), {
+        response = self.client.post(
+            reverse("register"),
+            {
                 "username": "user1",
                 "email": "user1@envipath.com",
                 "password": "SuperSafe",
                 "rpassword": "SuperSafe",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 200)
         # TODO currently fails as the fixture does not provide a global setting...
         self.assertContains(response, "Registration failed!")
 
     def test_register_password_mismatch(self):
-        response = self.client.post(reverse("register"), {
+        response = self.client.post(
+            reverse("register"),
+            {
                 "username": "user1",
                 "email": "user1@envipath.com",
                 "password": "SuperSafe",
                 "rpassword": "SuperSaf3",
-        })
+            },
+        )
         self.assertEqual(response.status_code, 200)
         self.assertContains(response, "Registration failed, provided passwords differ")
 
     def test_logout(self):
-        response = self.client.post(reverse("login"), {
-            "username": "user0",
-            "password": 'SuperSafe',
-            "login": "true"
-        })
+        response = self.client.post(
+            reverse("login"), {"username": "user0", "password": "SuperSafe", "login": "true"}
+        )
         self.assertTrue(response.wsgi_request.user.is_authenticated)
 
-        response = self.client.post(reverse('logout'), {
+        response = self.client.post(
+            reverse("logout"),
+            {
                 "logout": "true",
-        })
+            },
+        )
         self.assertFalse(response.wsgi_request.user.is_authenticated)
 
     def test_next_param_properly_handled(self):
-        response = self.client.get(reverse('packages'))
+        response = self.client.get(reverse("packages"))
 
         self.assertRedirects(response, f"{reverse('login')}/?next=/package")
 
-        response = self.client.post(reverse('login'), {
-            "username": "user0",
-            "password": 'SuperSafe',
-            "login": "true",
-            "next": "/package"
-        })
+        response = self.client.post(
+            reverse("login"),
+            {"username": "user0", "password": "SuperSafe", "login": "true", "next": "/package"},
+        )
 
-        self.assertRedirects(response, reverse('packages'))
+        self.assertRedirects(response, reverse("packages"))

utilities/biodeg.py

@@ -1,13 +0,0 @@
-import abc
-from enviPy.epdb import Pathway
-
-class PredictionSchema(abc.ABC):
-    pass
-
-class DFS(PredictionSchema):
-
-    def __init__(self, pw: Pathway, settings=None):
-        self.setting = settings or pw.prediction_settings
-
-    def predict(self):
-        pass

utilities/chem.py

@@ -2,12 +2,11 @@ import logging
 import re
 from abc import ABC
 from collections import defaultdict
-from typing import List, Optional, Dict
+from typing import List, Optional, Dict, TYPE_CHECKING
 
 from indigo import Indigo, IndigoException, IndigoObject
 from indigo.renderer import IndigoRenderer
-from rdkit import Chem
-from rdkit import RDLogger
+from rdkit import Chem, rdBase
 from rdkit.Chem import MACCSkeys, Descriptors
 from rdkit.Chem import rdChemReactions
 from rdkit.Chem.Draw import rdMolDraw2D
@@ -15,9 +14,11 @@ from rdkit.Chem.MolStandardize import rdMolStandardize
 from rdkit.Chem.rdmolops import GetMolFrags
 from rdkit.Contrib.IFG import ifg
 
-logger = logging.getLogger(__name__)
-RDLogger.DisableLog('rdApp.*')
+if TYPE_CHECKING:
+    from epdb.models import Rule
 
+logger = logging.getLogger(__name__)
+rdBase.DisableLog("rdApp.*")
 
 # from rdkit import rdBase
 # rdBase.LogToPythonLogger()
@@ -28,7 +29,6 @@ RDLogger.DisableLog('rdApp.*')
 
 
 class ProductSet(object):
-
     def __init__(self, product_set: List[str]):
         self.product_set = product_set
 
@@ -42,15 +42,18 @@ class ProductSet(object):
         return iter(self.product_set)
 
     def __eq__(self, other):
-        return isinstance(other, ProductSet) and sorted(self.product_set) == sorted(other.product_set)
+        return isinstance(other, ProductSet) and sorted(self.product_set) == sorted(
+            other.product_set
+        )
 
     def __hash__(self):
-        return hash('-'.join(sorted(self.product_set)))
+        return hash("-".join(sorted(self.product_set)))
 
 
 class PredictionResult(object):
-
-    def __init__(self, product_sets: List['ProductSet'], probability: float, rule: Optional['Rule'] = None):
+    def __init__(
+        self, product_sets: List["ProductSet"], probability: float, rule: Optional["Rule"] = None
+    ):
         self.product_sets = product_sets
         self.probability = probability
         self.rule = rule
@@ -66,7 +69,6 @@ class PredictionResult(object):
 
 
 class FormatConverter(object):
-
     @staticmethod
     def mass(smiles):
         return Descriptors.MolWt(FormatConverter.from_smiles(smiles))
@@ -127,7 +129,7 @@ class FormatConverter(object):
         if kekulize:
             try:
                 mol = Chem.Kekulize(mol)
-            except:
+            except Exception:
                 mol = Chem.Mol(mol.ToBinary())
 
         if not mol.GetNumConformers():
@@ -139,8 +141,8 @@ class FormatConverter(object):
         opts.clearBackground = False
         drawer.DrawMolecule(mol)
         drawer.FinishDrawing()
-        svg = drawer.GetDrawingText().replace('svg:', '')
-        svg = re.sub("<\?xml.*\?>", '', svg)
+        svg = drawer.GetDrawingText().replace("svg:", "")
+        svg = re.sub("<\?xml.*\?>", "", svg)
 
         return svg
 
@@ -151,7 +153,7 @@ class FormatConverter(object):
         if kekulize:
             try:
                 Chem.Kekulize(mol)
-            except:
+            except Exception:
                 mc = Chem.Mol(mol.ToBinary())
 
         if not mc.GetNumConformers():
@@ -178,7 +180,7 @@ class FormatConverter(object):
                     smiles = tmp_smiles
 
             if change is False:
-                print(f"nothing changed")
+                print("nothing changed")
 
         return smiles
 
@@ -198,7 +200,9 @@ class FormatConverter(object):
         parent_clean_mol = rdMolStandardize.FragmentParent(clean_mol)
 
         # try to neutralize molecule
-        uncharger = rdMolStandardize.Uncharger()  # annoying, but necessary as no convenience method exists
+        uncharger = (
+            rdMolStandardize.Uncharger()
+        )  # annoying, but necessary as no convenience method exists
         uncharged_parent_clean_mol = uncharger.uncharge(parent_clean_mol)
 
         # note that no attempt is made at reionization at this step
@@ -239,17 +243,24 @@ class FormatConverter(object):
         try:
             rdChemReactions.ReactionFromSmarts(smirks)
             return True
-        except:
+        except Exception:
             return False
 
     @staticmethod
-    def apply(smiles: str, smirks: str, preprocess_smiles: bool = True, bracketize: bool = True,
-              standardize: bool = True, kekulize: bool = True, remove_stereo: bool = True) -> List['ProductSet']:
-        logger.debug(f'Applying {smirks} on {smiles}')
+    def apply(
+        smiles: str,
+        smirks: str,
+        preprocess_smiles: bool = True,
+        bracketize: bool = True,
+        standardize: bool = True,
+        kekulize: bool = True,
+        remove_stereo: bool = True,
+    ) -> List["ProductSet"]:
+        logger.debug(f"Applying {smirks} on {smiles}")
 
         # If explicitly wanted or rule generates multiple products add brackets around products to capture all
         if bracketize:  # or "." in smirks:
-            smirks = smirks.split('>>')[0] + ">>(" + smirks.split('>>')[1] + ")"
+            smirks = smirks.split(">>")[0] + ">>(" + smirks.split(">>")[1] + ")"
 
         # List of ProductSet objects
         pss = set()
@@ -274,7 +285,9 @@ class FormatConverter(object):
                             Chem.SanitizeMol(product)
                             product = GetMolFrags(product, asMols=True)
                             for p in product:
-                                p = FormatConverter.standardize(Chem.MolToSmiles(p), remove_stereo=remove_stereo)
+                                p = FormatConverter.standardize(
+                                    Chem.MolToSmiles(p), remove_stereo=remove_stereo
+                                )
                                 prods.append(p)
 
                             # if kekulize:
@@ -300,9 +313,8 @@ class FormatConverter(object):
                             #     #     bond.SetIsAromatic(False)
                             #     Chem.Kekulize(product)
 
-
                         except ValueError as e:
-                            logger.error(f'Sanitizing and converting failed:\n{e}')
+                            logger.error(f"Sanitizing and converting failed:\n{e}")
                             continue
 
                     if len(prods):
@@ -310,7 +322,7 @@ class FormatConverter(object):
                         pss.add(ps)
 
         except Exception as e:
-            logger.error(f'Applying {smirks} on {smiles} failed:\n{e}')
+            logger.error(f"Applying {smirks} on {smiles} failed:\n{e}")
 
         return pss
 
@@ -340,22 +352,19 @@ class FormatConverter(object):
                 smi_p = Chem.MolToSmiles(mol, kekuleSmiles=True)
                 smi_p = Chem.CanonSmiles(smi_p)
 
-                if '~' in smi_p:
-                    smi_p1 = smi_p.replace('~', '')
+                if "~" in smi_p:
+                    smi_p1 = smi_p.replace("~", "")
                     parsed_smiles.append(smi_p1)
                 else:
                     parsed_smiles.append(smi_p)
-            except Exception as e:
+            except Exception:
                 errors += 1
                 pass
 
         return parsed_smiles, errors
 
 
-
-
 class Standardizer(ABC):
-
     def __init__(self, name):
         self.name = name
 
@@ -364,7 +373,6 @@ class Standardizer(ABC):
 
 
 class RuleStandardizer(Standardizer):
-
     def __init__(self, name, smirks):
         super().__init__(name)
         self.smirks = smirks
@@ -373,8 +381,8 @@ class RuleStandardizer(Standardizer):
         standardized_smiles = list(set(FormatConverter.apply(smiles, self.smirks)))
 
         if len(standardized_smiles) > 1:
-            logger.warning(f'{self.smirks} generated more than 1 compound {standardized_smiles}')
-            print(f'{self.smirks} generated more than 1 compound {standardized_smiles}')
+            logger.warning(f"{self.smirks} generated more than 1 compound {standardized_smiles}")
+            print(f"{self.smirks} generated more than 1 compound {standardized_smiles}")
             standardized_smiles = standardized_smiles[:1]
 
         if standardized_smiles:
@@ -384,7 +392,6 @@ class RuleStandardizer(Standardizer):
 
 
 class RegExStandardizer(Standardizer):
-
     def __init__(self, name, replacements: dict):
         super().__init__(name)
         self.replacements = replacements
@@ -404,28 +411,39 @@ class RegExStandardizer(Standardizer):
         return super().standardize(smi)
 
 
-FLATTEN = [
-    RegExStandardizer("Remove Stereo", {"@": ""})
-]
+FLATTEN = [RegExStandardizer("Remove Stereo", {"@": ""})]
 
-UN_CIS_TRANS = [
-    RegExStandardizer("Un-Cis-Trans", {"/": "", "\\": ""})
-]
+UN_CIS_TRANS = [RegExStandardizer("Un-Cis-Trans", {"/": "", "\\": ""})]
 
 BASIC = [
     RuleStandardizer("ammoniumstandardization", "[H][N+:1]([H])([H])[#6:2]>>[H][#7:1]([H])-[#6:2]"),
     RuleStandardizer("cyanate", "[H][#8:1][C:2]#[N:3]>>[#8-:1][C:2]#[N:3]"),
     RuleStandardizer("deprotonatecarboxyls", "[H][#8:1]-[#6:2]=[O:3]>>[#8-:1]-[#6:2]=[O:3]"),
     RuleStandardizer("forNOOH", "[H][#8:1]-[#7+:2](-[*:3])=[O:4]>>[#8-:1]-[#7+:2](-[*:3])=[O:4]"),
-    RuleStandardizer("Hydroxylprotonation", "[#6;A:1][#6:2](-[#8-:3])=[#6;A:4]>>[#6:1]-[#6:2](-[#8:3][H])=[#6;A:4]"),
-    RuleStandardizer("phosphatedeprotonation", "[H][#8:1]-[$([#15]);!$(P([O-])):2]>>[#8-:1]-[#15:2]"),
-    RuleStandardizer("PicricAcid",
-                     "[H][#8:1]-[c:2]1[c:3][c:4][c:5]([c:6][c:7]1-[#7+:8](-[#8-:9])=[O:10])-[#7+:11](-[#8-:12])=[O:13]>>[#8-:1]-[c:2]1[c:3][c:4][c:5]([c:6][c:7]1-[#7+:8](-[#8-:9])=[O:10])-[#7+:11](-[#8-:12])=[O:13]"),
-    RuleStandardizer("Sulfate1", "[H][#8:1][S:2]([#8:3][H])(=[O:4])=[O:5]>>[#8-:1][S:2]([#8-:3])(=[O:4])=[O:5]"),
-    RuleStandardizer("Sulfate2",
-                     "[#6:1]-[#8:2][S:3]([#8:4][H])(=[O:5])=[O:6]>>[#6:1]-[#8:2][S:3]([#8-:4])(=[O:5])=[O:6]"),
-    RuleStandardizer("Sulfate3", "[H][#8:3][S:2]([#6:1])(=[O:4])=[O:5]>>[#6:1][S:2]([#8-:3])(=[O:4])=[O:5]"),
-    RuleStandardizer("Transform_c1353forSOOH", "[H][#8:1][S:2]([*:3])=[O:4]>>[#8-:1][S:2]([*:3])=[O:4]"),
+    RuleStandardizer(
+        "Hydroxylprotonation",
+        "[#6;A:1][#6:2](-[#8-:3])=[#6;A:4]>>[#6:1]-[#6:2](-[#8:3][H])=[#6;A:4]",
+    ),
+    RuleStandardizer(
+        "phosphatedeprotonation", "[H][#8:1]-[$([#15]);!$(P([O-])):2]>>[#8-:1]-[#15:2]"
+    ),
+    RuleStandardizer(
+        "PicricAcid",
+        "[H][#8:1]-[c:2]1[c:3][c:4][c:5]([c:6][c:7]1-[#7+:8](-[#8-:9])=[O:10])-[#7+:11](-[#8-:12])=[O:13]>>[#8-:1]-[c:2]1[c:3][c:4][c:5]([c:6][c:7]1-[#7+:8](-[#8-:9])=[O:10])-[#7+:11](-[#8-:12])=[O:13]",
+    ),
+    RuleStandardizer(
+        "Sulfate1", "[H][#8:1][S:2]([#8:3][H])(=[O:4])=[O:5]>>[#8-:1][S:2]([#8-:3])(=[O:4])=[O:5]"
+    ),
+    RuleStandardizer(
+        "Sulfate2",
+        "[#6:1]-[#8:2][S:3]([#8:4][H])(=[O:5])=[O:6]>>[#6:1]-[#8:2][S:3]([#8-:4])(=[O:5])=[O:6]",
+    ),
+    RuleStandardizer(
+        "Sulfate3", "[H][#8:3][S:2]([#6:1])(=[O:4])=[O:5]>>[#6:1][S:2]([#8-:3])(=[O:4])=[O:5]"
+    ),
+    RuleStandardizer(
+        "Transform_c1353forSOOH", "[H][#8:1][S:2]([*:3])=[O:4]>>[#8-:1][S:2]([*:3])=[O:4]"
+    ),
 ]
 
 ENHANCED = BASIC + [
@@ -433,28 +451,30 @@ ENHANCED = BASIC + [
 ]
 
 EXOTIC = ENHANCED + [
-    RuleStandardizer("ThioPhosphate1", "[H][S:1]-[#15:2]=[$([#16]),$([#8]):3]>>[S-:1]-[#15:2]=[$([#16]),$([#8]):3]")
+    RuleStandardizer(
+        "ThioPhosphate1",
+        "[H][S:1]-[#15:2]=[$([#16]),$([#8]):3]>>[S-:1]-[#15:2]=[$([#16]),$([#8]):3]",
+    )
 ]
 
 COA_CUTTER = [
-    RuleStandardizer("CutCoEnzymeAOff",
-                     "CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCS[$(*):1]>>[O-][$(*):1]")
+    RuleStandardizer(
+        "CutCoEnzymeAOff",
+        "CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCS[$(*):1]>>[O-][$(*):1]",
+    )
 ]
 
-ENOL_KETO = [
-    RuleStandardizer("enol2Ketone", "[H][#8:2]-[#6:3]=[#6:1]>>[#6:1]-[#6:3]=[O:2]")
-]
+ENOL_KETO = [RuleStandardizer("enol2Ketone", "[H][#8:2]-[#6:3]=[#6:1]>>[#6:1]-[#6:3]=[O:2]")]
 
 MATCH_STANDARDIZER = EXOTIC + FLATTEN + UN_CIS_TRANS + COA_CUTTER + ENOL_KETO
 
 
 class IndigoUtils(object):
-
     @staticmethod
     def layout(mol_data):
         i = Indigo()
         try:
-            if mol_data.startswith('$RXN') or '>>' in mol_data:
+            if mol_data.startswith("$RXN") or ">>" in mol_data:
                 rxn = i.loadQueryReaction(mol_data)
                 rxn.layout()
                 return rxn.rxnfile()
@@ -462,14 +482,14 @@ class IndigoUtils(object):
                 mol = i.loadQueryMolecule(mol_data)
                 mol.layout()
                 return mol.molfile()
-        except IndigoException as e:
+        except IndigoException:
             try:
                 logger.info("layout() failed, trying loadReactionSMARTS as fallback!")
                 rxn = IndigoUtils.load_reaction_SMARTS(mol_data)
                 rxn.layout()
                 return rxn.molfile()
             except IndigoException as e2:
-                logger.error(f'layout() failed due to {e2}!')
+                logger.error(f"layout() failed due to {e2}!")
 
     @staticmethod
     def load_reaction_SMARTS(mol):
@@ -479,7 +499,7 @@ class IndigoUtils(object):
     def aromatize(mol_data, is_query):
         i = Indigo()
         try:
-            if mol_data.startswith('$RXN'):
+            if mol_data.startswith("$RXN"):
                 if is_query:
                     rxn = i.loadQueryReaction(mol_data)
                 else:
@@ -495,20 +515,20 @@ class IndigoUtils(object):
 
                 mol.aromatize()
                 return mol.molfile()
-        except IndigoException as e:
+        except IndigoException:
             try:
                 logger.info("Aromatizing failed, trying loadReactionSMARTS as fallback!")
                 rxn = IndigoUtils.load_reaction_SMARTS(mol_data)
                 rxn.aromatize()
                 return rxn.molfile()
             except IndigoException as e2:
-                logger.error(f'Aromatizing failed due to {e2}!')
+                logger.error(f"Aromatizing failed due to {e2}!")
 
     @staticmethod
     def dearomatize(mol_data, is_query):
         i = Indigo()
         try:
-            if mol_data.startswith('$RXN'):
+            if mol_data.startswith("$RXN"):
                 if is_query:
                     rxn = i.loadQueryReaction(mol_data)
                 else:
@@ -524,14 +544,14 @@ class IndigoUtils(object):
 
                 mol.dearomatize()
                 return mol.molfile()
-        except IndigoException as e:
+        except IndigoException:
             try:
                 logger.info("De-Aromatizing failed, trying loadReactionSMARTS as fallback!")
                 rxn = IndigoUtils.load_reaction_SMARTS(mol_data)
                 rxn.dearomatize()
                 return rxn.molfile()
             except IndigoException as e2:
-                logger.error(f'De-Aromatizing failed due to {e2}!')
+                logger.error(f"De-Aromatizing failed due to {e2}!")
 
     @staticmethod
     def sanitize_functional_group(functional_group: str):
@@ -543,7 +563,7 @@ class IndigoUtils(object):
 
             # special environment handling (amines, hydroxy, esters, ethers)
             # the higher substituted should not contain H env.
-            if functional_group == '[C]=O':
+            if functional_group == "[C]=O":
                 functional_group = "[H][C](=O)[CX4,c]"
 
             # aldamines
@@ -577,15 +597,20 @@ class IndigoUtils(object):
                 functional_group = "[nH1,nX2](a)a"  # pyrrole (with H) or pyridine (no other connections); currently overlaps with neighboring aromatic atoms
 
             # substituted aromatic nitrogen
-            functional_group = functional_group.replace("N*(R)R",
-                                                        "n(a)a")  # substituent will be before N*; currently overlaps with neighboring aromatic atoms
+            functional_group = functional_group.replace(
+                "N*(R)R", "n(a)a"
+            )  # substituent will be before N*; currently overlaps with neighboring aromatic atoms
             # pyridinium
             if functional_group == "RN*(R)(R)(R)R":
-                functional_group = "[CX4,c]n(a)a"  # currently overlaps with neighboring aromatic atoms
+                functional_group = (
+                    "[CX4,c]n(a)a"  # currently overlaps with neighboring aromatic atoms
+                )
 
             # N-oxide
             if functional_group == "[H]ON*(R)(R)(R)R":
-                functional_group = "[O-][n+](a)a"  # currently overlaps with neighboring aromatic atoms
+                functional_group = (
+                    "[O-][n+](a)a"  # currently overlaps with neighboring aromatic atoms
+                )
 
             # other aromatic hetero atoms
             functional_group = functional_group.replace("C*", "c")
@@ -598,7 +623,9 @@ class IndigoUtils(object):
             # other replacement, to accomodate for the standardization rules in enviPath
             # This is not the perfect way to do it; there should be a way to replace substructure SMARTS in SMARTS?
             # nitro groups are broken, due to charge handling. this SMARTS matches both forms (formal charges and hypervalent); Ertl-CDK still treats both forms separately...
-            functional_group = functional_group.replace("[H]O[N](=O)R", "[CX4,c][NX3](~[OX1])~[OX1]")
+            functional_group = functional_group.replace(
+                "[H]O[N](=O)R", "[CX4,c][NX3](~[OX1])~[OX1]"
+            )
             functional_group = functional_group.replace("O=N(=O)R", "[CX4,c][NX3](~[OX1])~[OX1]")
             # carboxylic acid: this SMARTS matches both neutral and anionic form; includes COOH in larger functional_groups
             functional_group = functional_group.replace("[H]OC(=O)", "[OD1]C(=O)")
@@ -616,7 +643,9 @@ class IndigoUtils(object):
         return functional_group
 
     @staticmethod
-    def _colorize(indigo: Indigo, molecule: IndigoObject, functional_groups: Dict[str, int], is_reaction: bool):
+    def _colorize(
+        indigo: Indigo, molecule: IndigoObject, functional_groups: Dict[str, int], is_reaction: bool
+    ):
         indigo.setOption("render-atom-color-property", "color")
         indigo.setOption("aromaticity-model", "generic")
 
@@ -646,7 +675,6 @@ class IndigoUtils(object):
 
                 for match in matcher.iterateMatches(query):
                     if match is not None:
-
                         for atom in query.iterateAtoms():
                             mappedAtom = match.mapAtom(atom)
                             if mappedAtom is None or mappedAtom.index() in environment:
@@ -655,7 +683,7 @@ class IndigoUtils(object):
                             counts[mappedAtom.index()] = max(v, counts[mappedAtom.index()])
 
             except IndigoException as e:
-                logger.debug(f'Colorizing failed due to {e}')
+                logger.debug(f"Colorizing failed due to {e}")
 
         for k, v in counts.items():
             if is_reaction:
@@ -669,8 +697,9 @@ class IndigoUtils(object):
             molecule.addDataSGroup([k], [], "color", color)
 
     @staticmethod
-    def mol_to_svg(mol_data: str, width: int = 0, height: int = 0, functional_groups: Dict[str, int] = None):
-
+    def mol_to_svg(
+        mol_data: str, width: int = 0, height: int = 0, functional_groups: Dict[str, int] = None
+    ):
         if functional_groups is None:
             functional_groups = {}
 
@@ -682,7 +711,7 @@ class IndigoUtils(object):
         i.setOption("render-image-size", width, height)
         i.setOption("render-bond-line-width", 2.0)
 
-        if '~' in mol_data:
+        if "~" in mol_data:
             mol = i.loadSmarts(mol_data)
         else:
             mol = i.loadMolecule(mol_data)
@@ -690,11 +719,17 @@ class IndigoUtils(object):
         if len(functional_groups.keys()) > 0:
             IndigoUtils._colorize(i, mol, functional_groups, False)
 
-        return renderer.renderToBuffer(mol).decode('UTF-8')
+        return renderer.renderToBuffer(mol).decode("UTF-8")
 
     @staticmethod
-    def smirks_to_svg(smirks: str, is_query_smirks, width: int = 0, height: int = 0,
-                      educt_functional_groups: Dict[str, int] = None, product_functional_groups: Dict[str, int] = None):
+    def smirks_to_svg(
+        smirks: str,
+        is_query_smirks,
+        width: int = 0,
+        height: int = 0,
+        educt_functional_groups: Dict[str, int] = None,
+        product_functional_groups: Dict[str, int] = None,
+    ):
         if educt_functional_groups is None:
             educt_functional_groups = {}
 
@@ -721,18 +756,18 @@ class IndigoUtils(object):
                 for prod in obj.iterateProducts():
                     IndigoUtils._colorize(i, prod, product_functional_groups, True)
 
-        return renderer.renderToBuffer(obj).decode('UTF-8')
+        return renderer.renderToBuffer(obj).decode("UTF-8")
 
 
-if __name__ == '__main__':
+if __name__ == "__main__":
     data = {
         "struct": "\n  Ketcher  2172510 12D 1   1.00000     0.00000     0\n\n  6  6  0     0  0            999 V2000\n    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  1  1  0  0  0  0\nM  END\n",
         "options": {
             "smart-layout": True,
             "ignore-stereochemistry-errors": True,
             "mass-skip-error-on-pseudoatoms": False,
-            "gross-formula-add-rsites": True
-        }
+            "gross-formula-add-rsites": True,
+        },
     }
 
-    print(IndigoUtils.aromatize(data['struct'], False))
+    print(IndigoUtils.aromatize(data["struct"], False))

utilities/clients.py

@@ -1,83 +0,0 @@
-import json
-
-import requests
-
-
-class AMBITResult:
-
-    def __init__(self, *args, **kwargs):
-        self.smiles = kwargs['smiles']
-        self.tps = []
-        for bt in kwargs['products']:
-            if len(bt['products']):
-                self.tps.append(bt)
-
-        self.probs = None
-
-    def __str__(self):
-        x = self.smiles + "\n"
-        total_bts = len(self.tps)
-
-        for i, tp in enumerate(self.tps):
-            prob = ""
-            if self.probs:
-                prob = f" (p={self.probs[tp['id']]})"
-
-            if i == total_bts - 1:
-                x += f"\t└── {tp['name']}{prob}\n"
-            else:
-                x += f"\t├── {tp['name']}{prob}\n"
-
-            total_products = len(tp['products'])
-            for j, p in enumerate(tp['products']):
-                if j == total_products - 1:
-                    if i == total_bts - 1:
-                        x += f"\t\t└── {p}"
-                    else:
-                        x += f"\t│\t└── {p}\n"
-                else:
-                    if i == total_bts - 1:
-                        x += f"\t\t├── {p}\n"
-                    else:
-                        x += f"\t│\t├── {p}\n"
-        return x
-
-    def set_probs(self, probs):
-        self.probs = probs
-
-
-class AMBIT:
-
-    def __init__(self, host, rules=None):
-        self.host = host
-        self.rules = rules
-        self.ambit_params = {
-            'singlePos': True,
-            'split': False,
-        }
-
-    def batch_apply(self, smiles: list):
-        payload = {
-            'smiles': smiles,
-            'rules': self.rules,
-        }
-        payload.update(**self.ambit_params)
-
-        res = self._execute(payload)
-
-        tps = list()
-        for r in res['result']:
-            ar = AMBITResult(**r)
-            if len(ar.tps):
-                tps.append(ar)
-            else:
-                tps.append(None)
-        return tps
-
-    def apply(self, smiles: str):
-        return self.batch_apply([smiles])[0]
-
-    def _execute(self, payload):
-        res = requests.post(self.host + '/ambit', data=json.dumps(payload))
-        res.raise_for_status()
-        return res.json()

utilities/decorators.py

@@ -8,9 +8,9 @@ from epdb.models import Package
 
 # Map HTTP methods to required permissions
 DEFAULT_METHOD_PERMISSIONS = {
-    'GET': 'read',
-    'POST': 'write',
-    'DELETE': 'write',
+    "GET": "read",
+    "POST": "write",
+    "DELETE": "write",
 }
 
 
@@ -22,6 +22,7 @@ def package_permission_required(method_permissions=None):
         @wraps(view_func)
         def _wrapped_view(request, package_uuid, *args, **kwargs):
             from epdb.views import _anonymous_or_real
+
             user = _anonymous_or_real(request)
             permission_required = method_permissions[request.method]
 
@@ -30,11 +31,12 @@ def package_permission_required(method_permissions=None):
 
             if not PackageManager.has_package_permission(user, package_uuid, permission_required):
                 from epdb.views import error
+
                 return error(
                     request,
                     "Operation failed!",
                     f"Couldn't perform the desired operation as {user.username} does not have the required permissions!",
-                    code=403
+                    code=403,
                 )
 
             return view_func(request, package_uuid, *args, **kwargs)

utilities/ml.py

@@ -1,37 +1,35 @@
 from __future__ import annotations
 
 import copy
-
-import numpy as np
-from numpy.random import default_rng
-from sklearn.dummy import DummyClassifier
-from sklearn.tree import DecisionTreeClassifier
 import logging
-from abc import ABC, abstractmethod
 from collections import defaultdict
 from datetime import datetime
-from typing import List, Dict, Set, Tuple
+from pathlib import Path
+from typing import List, Dict, Set, Tuple, TYPE_CHECKING
 
 import networkx as nx
-
+import numpy as np
+from numpy.random import default_rng
 from sklearn.base import BaseEstimator, ClassifierMixin
 from sklearn.decomposition import PCA
+from sklearn.dummy import DummyClassifier
 from sklearn.ensemble import RandomForestClassifier
 from sklearn.metrics import accuracy_score
 from sklearn.multioutput import ClassifierChain
 from sklearn.preprocessing import StandardScaler
 
+from utilities.chem import FormatConverter, PredictionResult
+
 logger = logging.getLogger(__name__)
 
-
-from dataclasses import dataclass, field
-
-from utilities.chem import FormatConverter, PredictionResult
+if TYPE_CHECKING:
+    from epdb.models import Rule, CompoundStructure, Reaction
 
 
 class Dataset:
-
-    def __init__(self, columns: List[str], num_labels: int, data: List[List[str | int | float]] = None):
+    def __init__(
+        self, columns: List[str], num_labels: int, data: List[List[str | int | float]] = None
+    ):
         self.columns: List[str] = columns
         self.num_labels: int = num_labels
 
@@ -41,9 +39,9 @@ class Dataset:
             self.data = data
 
         self.num_features: int = len(columns) - self.num_labels
-        self._struct_features: Tuple[int, int] = self._block_indices('feature_')
-        self._triggered: Tuple[int, int] = self._block_indices('trig_')
-        self._observed: Tuple[int, int] = self._block_indices('obs_')
+        self._struct_features: Tuple[int, int] = self._block_indices("feature_")
+        self._triggered: Tuple[int, int] = self._block_indices("trig_")
+        self._observed: Tuple[int, int] = self._block_indices("obs_")
 
     def _block_indices(self, prefix) -> Tuple[int, int]:
         indices: List[int] = []
@@ -62,7 +60,7 @@ class Dataset:
         self.data.append(row)
 
     def times_triggered(self, rule_uuid) -> int:
-        idx = self.columns.index(f'trig_{rule_uuid}')
+        idx = self.columns.index(f"trig_{rule_uuid}")
 
         times_triggered = 0
         for row in self.data:
@@ -89,12 +87,12 @@ class Dataset:
     def __iter__(self):
         return (self.at(i) for i, _ in enumerate(self.data))
 
-
-    def classification_dataset(self, structures: List[str | 'CompoundStructure'], applicable_rules: List['Rule']) -> Tuple[Dataset, List[List[PredictionResult]]]:
+    def classification_dataset(
+        self, structures: List[str | "CompoundStructure"], applicable_rules: List["Rule"]
+    ) -> Tuple[Dataset, List[List[PredictionResult]]]:
         classify_data = []
         classify_products = []
         for struct in structures:
-
             if isinstance(struct, str):
                 struct_id = None
                 struct_smiles = struct
@@ -119,10 +117,14 @@ class Dataset:
             classify_data.append([struct_id] + features + trig + ([-1] * len(trig)))
             classify_products.append(prods)
 
-        return Dataset(columns=self.columns, num_labels=self.num_labels, data=classify_data), classify_products
+        return Dataset(
+            columns=self.columns, num_labels=self.num_labels, data=classify_data
+        ), classify_products
 
     @staticmethod
-    def generate_dataset(reactions: List['Reaction'], applicable_rules: List['Rule'], educts_only: bool = True) -> Dataset:
+    def generate_dataset(
+        reactions: List["Reaction"], applicable_rules: List["Rule"], educts_only: bool = True
+    ) -> Dataset:
         _structures = set()
 
         for r in reactions:
@@ -155,12 +157,11 @@ class Dataset:
 
                 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}')
+                            logger.debug(f"Standardizing SMILES failed for {smi}")
                             pass
 
                         triggered[key].add(smi)
@@ -188,7 +189,7 @@ class Dataset:
                             smi = FormatConverter.standardize(smi, remove_stereo=True)
                         except Exception as e:
                             # :shrug:
-                            logger.debug(f'Standardizing SMILES failed for {smi}')
+                            logger.debug(f"Standardizing SMILES failed for {smi}")
                             pass
 
                         standardized_products.append(smi)
@@ -224,19 +225,22 @@ class Dataset:
                     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]
+                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)))
+        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
@@ -247,14 +251,12 @@ class Dataset:
             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]")
@@ -271,42 +273,50 @@ class Dataset:
         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]
+            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'):
+    def save(self, path: "Path"):
         import pickle
+
         with open(path, "wb") as fh:
             pickle.dump(self, fh)
 
     @staticmethod
-    def load(path: 'Path') -> 'Dataset':
+    def load(path: "Path") -> "Dataset":
         import pickle
+
         return pickle.load(open(path, "rb"))
 
-    def to_arff(self, path: 'Path'):
+    def to_arff(self, path: "Path"):
         arff = f"@relation 'enviPy-dataset: -C {self.num_labels}'\n"
         arff += "\n"
         for c in self.columns[-self.num_labels :] + self.columns[: self.num_features]:
-            if c == 'structure_id':
+            if c == "structure_id":
                 arff += f"@attribute {c} string\n"
             else:
                 arff += f"@attribute {c} {{0,1}}\n"
 
-        arff += f"\n@data\n"
+        arff += "\n@data\n"
         for d in self.data:
-            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'
+            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"
 
         with open(path, "w") as fh:
             fh.write(arff)
             fh.flush()
 
     def __repr__(self):
-        return f"<Dataset #rows={len(self.data)} #cols={len(self.columns)} #labels={self.num_labels}>"
+        return (
+            f"<Dataset #rows={len(self.data)} #cols={len(self.columns)} #labels={self.num_labels}>"
+        )
 
 
 class SparseLabelECC(BaseEstimator, ClassifierMixin):
@@ -315,8 +325,11 @@ class SparseLabelECC(BaseEstimator, ClassifierMixin):
     Removes labels that are constant across all samples in training.
     """
 
-    def __init__(self, base_clf=RandomForestClassifier(n_estimators=100, max_features='log2', random_state=42),
-                 num_chains: int = 10):
+    def __init__(
+        self,
+        base_clf=RandomForestClassifier(n_estimators=100, max_features="log2", random_state=42),
+        num_chains: int = 10,
+    ):
         self.base_clf = base_clf
         self.num_chains = num_chains
 
@@ -384,16 +397,16 @@ class BinaryRelevance:
         if self.classifiers is None:
             self.classifiers = []
 
-        for l in range(len(Y[0])):
-            X_l = X[~np.isnan(Y[:, l])]
-            Y_l = (Y[~np.isnan(Y[:, l]), l])
+        for label in range(len(Y[0])):
+            X_l = X[~np.isnan(Y[:, label])]
+            Y_l = Y[~np.isnan(Y[:, label]), label]
             if len(X_l) == 0:  # all labels are nan -> predict 0
-                clf = DummyClassifier(strategy='constant', constant=0)
+                clf = DummyClassifier(strategy="constant", constant=0)
                 clf.fit([X[0]], [0])
                 self.classifiers.append(clf)
                 continue
             elif len(np.unique(Y_l)) == 1:  # only one class -> predict that class
-                clf = DummyClassifier(strategy='most_frequent')
+                clf = DummyClassifier(strategy="most_frequent")
             else:
                 clf = copy.deepcopy(self.clf)
             clf.fit(X_l, Y_l)
@@ -439,17 +452,19 @@ class MissingValuesClassifierChain:
             X_p = X[~np.isnan(Y[:, p])]
             Y_p = Y[~np.isnan(Y[:, p]), p]
             if len(X_p) == 0:  # all labels are nan -> predict 0
-                clf = DummyClassifier(strategy='constant', constant=0)
+                clf = DummyClassifier(strategy="constant", constant=0)
                 self.classifiers.append(clf.fit([X[0]], [0]))
             elif len(np.unique(Y_p)) == 1:  # only one class -> predict that class
-                clf = DummyClassifier(strategy='most_frequent')
+                clf = DummyClassifier(strategy="most_frequent")
                 self.classifiers.append(clf.fit(X_p, Y_p))
             else:
                 clf = copy.deepcopy(self.base_clf)
                 self.classifiers.append(clf.fit(X_p, Y_p))
             newcol = Y[:, p]
             pred = clf.predict(X)
-            newcol[np.isnan(newcol)] = pred[np.isnan(newcol)]  # fill in missing values with clf predictions
+            newcol[np.isnan(newcol)] = pred[
+                np.isnan(newcol)
+            ]  # fill in missing values with clf predictions
             X = np.column_stack((X, newcol))
 
     def predict(self, X):
@@ -541,13 +556,10 @@ class RelativeReasoning:
 
                 # We've seen more than self.min_count wins, more wins than loosing, no looses and no ties
                 if (
-                        countwin >= self.min_count and
-                        countwin > countloose and
-                        (
-                                countloose <= self.max_count or
-                                self.max_count < 0
-                        ) and
-                        countboth == 0
+                    countwin >= self.min_count
+                    and countwin > countloose
+                    and (countloose <= self.max_count or self.max_count < 0)
+                    and countboth == 0
                 ):
                     self.winmap[i].append(j)
 
@@ -579,7 +591,6 @@ class RelativeReasoning:
 
 
 class ApplicabilityDomainPCA(PCA):
-
     def __init__(self, num_neighbours: int = 5):
         super().__init__(n_components=num_neighbours)
         self.scaler = StandardScaler()
@@ -587,7 +598,7 @@ class ApplicabilityDomainPCA(PCA):
         self.min_vals = None
         self.max_vals = None
 
-    def build(self, train_dataset: 'Dataset'):
+    def build(self, train_dataset: "Dataset"):
         # transform
         X_scaled = self.scaler.fit_transform(train_dataset.X())
         # fit pca
@@ -601,7 +612,7 @@ 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: "Dataset"):
         instances_pca = self.__transform(classify_instances.X())
 
         is_applicable = []
@@ -632,6 +643,7 @@ def graph_from_pathway(data):
     """Convert Pathway or SPathway to networkx"""
     from epdb.models import Pathway
     from epdb.logic import SPathway
+
     graph = nx.DiGraph()
     co2 = {"O=C=O", "C(=O)=O"}  # We ignore CO2 for multigen evaluation
 
@@ -645,7 +657,9 @@ def graph_from_pathway(data):
 
     def get_sources_targets():
         if isinstance(data, Pathway):
-            return [n.node for n in edge.start_nodes.constrained_target.all()], [n.node for n in edge.end_nodes.constrained_target.all()]
+            return [n.node for n in edge.start_nodes.constrained_target.all()], [
+                n.node for n in edge.end_nodes.constrained_target.all()
+            ]
         elif isinstance(data, SPathway):
             return edge.educts, edge.products
         else:
@@ -662,7 +676,7 @@ def graph_from_pathway(data):
     def get_probability():
         try:
             if isinstance(data, Pathway):
-                return edge.kv.get('probability')
+                return edge.kv.get("probability")
             elif isinstance(data, SPathway):
                 return edge.probability
             else:
@@ -680,17 +694,29 @@ def graph_from_pathway(data):
         for source in sources:
             source_smiles, source_depth = get_smiles_depth(source)
             if source_smiles not in graph:
-                graph.add_node(source_smiles, depth=source_depth, smiles=source_smiles,
-                               root=source_smiles in root_smiles)
+                graph.add_node(
+                    source_smiles,
+                    depth=source_depth,
+                    smiles=source_smiles,
+                    root=source_smiles in root_smiles,
+                )
             else:
-                graph.nodes[source_smiles]["depth"] = min(source_depth, graph.nodes[source_smiles]["depth"])
+                graph.nodes[source_smiles]["depth"] = min(
+                    source_depth, graph.nodes[source_smiles]["depth"]
+                )
             for target in targets:
                 target_smiles, target_depth = get_smiles_depth(target)
                 if target_smiles not in graph and target_smiles not in co2:
-                    graph.add_node(target_smiles, depth=target_depth, smiles=target_smiles,
-                                   root=target_smiles in root_smiles)
+                    graph.add_node(
+                        target_smiles,
+                        depth=target_depth,
+                        smiles=target_smiles,
+                        root=target_smiles in root_smiles,
+                    )
                 elif target_smiles not in co2:
-                    graph.nodes[target_smiles]["depth"] = min(target_depth, graph.nodes[target_smiles]["depth"])
+                    graph.nodes[target_smiles]["depth"] = min(
+                        target_depth, graph.nodes[target_smiles]["depth"]
+                    )
                 if target_smiles not in co2 and target_smiles != source_smiles:
                     graph.add_edge(source_smiles, target_smiles, probability=probability)
     return graph
@@ -710,7 +736,9 @@ def set_pathway_eval_weight(pathway):
     node_eval_weights = {}
     for node in pathway.nodes:
         # Scale score according to depth level
-        node_eval_weights[node] = 1 / (2 ** pathway.nodes[node]["depth"]) if pathway.nodes[node]["depth"] >= 0 else 0
+        node_eval_weights[node] = (
+            1 / (2 ** pathway.nodes[node]["depth"]) if pathway.nodes[node]["depth"] >= 0 else 0
+        )
     return node_eval_weights
 
 
@@ -731,8 +759,11 @@ def get_depth_adjusted_pathway(data_pathway, pred_pathway, intermediates):
                     shortest_path_list.append(shortest_path_nodes)
             if shortest_path_list:
                 shortest_path_nodes = min(shortest_path_list, key=len)
-                num_ints = sum(1 for shortest_path_node in shortest_path_nodes if
-                               shortest_path_node in intermediates)
+                num_ints = sum(
+                    1
+                    for shortest_path_node in shortest_path_nodes
+                    if shortest_path_node in intermediates
+                )
                 pred_pathway.nodes[node]["depth"] -= num_ints
     return pred_pathway
 
@@ -879,6 +910,11 @@ def pathway_edit_eval(data_pathway, pred_pathway):
     data_pathway = initialise_pathway(data_pathway)
     pred_pathway = initialise_pathway(pred_pathway)
     roots = (list(data_pathway.graph["root_nodes"])[0], list(pred_pathway.graph["root_nodes"])[0])
-    return nx.graph_edit_distance(data_pathway, pred_pathway,
-                                  node_subst_cost=node_subst_cost, node_del_cost=node_ins_del_cost,
-                                  node_ins_cost=node_ins_del_cost, roots=roots)
+    return nx.graph_edit_distance(
+        data_pathway,
+        pred_pathway,
+        node_subst_cost=node_subst_cost,
+        node_del_cost=node_ins_del_cost,
+        node_ins_cost=node_ins_del_cost,
+        roots=roots,
+    )

utilities/plugin.py

@@ -23,11 +23,11 @@ def install_wheel(wheel_path):
 
 def extract_package_name_from_wheel(wheel_filename):
     # Example: my_plugin-0.1.0-py3-none-any.whl -> my_plugin
-    return wheel_filename.split('-')[0]
+    return wheel_filename.split("-")[0]
 
 
 def ensure_plugins_installed():
-    wheel_files = glob.glob(os.path.join(s.PLUGIN_DIR, '*.whl'))
+    wheel_files = glob.glob(os.path.join(s.PLUGIN_DIR, "*.whl"))
 
     for wheel_path in wheel_files:
         wheel_filename = os.path.basename(wheel_path)
@@ -45,7 +45,7 @@ def discover_plugins(_cls: Type = None) -> Dict[str, Type]:
 
     plugins = {}
 
-    for entry_point in importlib.metadata.entry_points(group='enviPy_plugins'):
+    for entry_point in importlib.metadata.entry_points(group="enviPy_plugins"):
         try:
             plugin_class = entry_point.load()
             if _cls: