from django.test import TestCase 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 class CompoundViewTest(TestCase): fixtures = ["test_fixtures.jsonl.gz"] @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_default_package = cls.user1.default_package 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"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url c = Compound.objects.get(url=compound_url) self.assertEqual(c.package, self.user1_default_package) 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.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"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.url, compound_url) self.assertEqual(response.status_code, 302) self.assertEqual(self.user1_default_package.compounds.count(), 1) # 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}), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) self.assertNotEqual(compound_url, response.url) # adding another reaction should increase count response = self.client.post( reverse("compounds"), { "compound-name": "2-Chloroethanol", "compound-description": "Eawag BBD compound c0005", "compound-smiles": "C(CO)Cl", } ) self.assertEqual(response.status_code, 302) self.assertEqual(self.user1_default_package.compounds.count(), 2) # Edit def test_edit_rule(self): response = self.client.post( reverse("compounds"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url 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) }), { "compound-name": "Test Compound Adjusted", "compound-description": "New Description", } ) self.assertEqual(response.status_code, 302) c = Compound.objects.get(url=compound_url) self.assertEqual(c.name, "Test Compound Adjusted") self.assertEqual(c.description, "New Description") # Rest stays untouched self.assertEqual(c.default_structure.smiles, "C(CCl)Cl") self.assertEqual(self.user1_default_package.compounds.count(), 1) # Scenario def test_set_scenario(self): s1 = Scenario.create( self.user1_default_package, "Test Scen", "Test Desc", "2025-10", "soil", [Temperature(interval=Interval(start=20, end=30))] ) s2 = Scenario.create( self.user1_default_package, "Test Scen2", "Test Desc2", "2025-10", "soil", [Temperature(interval=Interval(start=10, end=20))] ) response = self.client.post( reverse("compounds"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url 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] } ) 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] } ) 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) }), { # We have to set an empty string to avoid that the parameter is removed "selected-scenarios": "" } ) self.assertEqual(len(c.scenarios.all()), 0) # def test_copy(self): response = self.client.post( reverse("compounds"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url 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 } ) self.assertEqual(response.status_code, 200) copied_object_url = response.json()["success"] copied_compound = Compound.objects.get(url=copied_object_url) self.assertEqual(copied_compound.name, c.name) self.assertEqual(copied_compound.description, c.description) self.assertEqual(copied_compound.default_structure.smiles, c.default_structure.smiles) # 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 } ) self.assertEqual(response.status_code, 400) 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', 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}' } ) ext_db2, _ = ExternalDatabase.objects.get_or_create( 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}' } ) response = self.client.post( reverse("compounds"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url 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' } ) 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') 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' } ) 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') def test_delete(self): response = self.client.post( reverse("compounds"), { "compound-name": "1,2-Dichloroethane", "compound-description": "Eawag BBD compound c0001", "compound-smiles": "C(CCl)Cl", } ) self.assertEqual(response.status_code, 302) compound_url = response.url 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" } ) self.assertEqual(self.user1_default_package.compounds.count(), 0)