Basic System (#31)

Co-authored-by: Tim Lorsbach <tim@lorsba.ch> Reviewed-on: enviPath/enviPy#31
2025-07-23 06:47:07 +12:00
parent 49e02ed97d
commit df896878f1
75 changed files with 3821 additions and 1429 deletions
--- a/tests/test_rule_model.py
+++ b/tests/test_rule_model.py
@ -0,0 +1,116 @@
+from django.test import TestCase
+
+from epdb.logic import PackageManager
+from epdb.models import Rule, User
+
+
+class RuleTest(TestCase):
+    fixtures = ["test_fixture.cleaned.json"]
+
+    def setUp(self):
+        pass
+
+    @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')
+
+    @classmethod
+    def tearDownClass(cls):
+        pass
+
+    def tearDown(self):
+        pass
+
+    def test_smoke(self):
+        r = Rule.create(
+            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]',
+        )
+
+        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',
+            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]   ',
+        )
+
+        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',
+            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]',
+        )
+
+        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',
+            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='',
+        )
+
+        self.assertRegex(r.name, 'Rule \\d+')
+        self.assertEqual(r.description, 'no description')
+
+    def test_deduplication(self):
+        r1 = Rule.create(
+            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='',
+        )
+
+        r2 = Rule.create(
+            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='',
+        )
+
+        self.assertEqual(r1.pk, r2.pk)
+        self.assertEqual(len(self.package.rules), 1)
+
+    def test_valid_smirks(self):
+        with self.assertRaises(ValueError):
+            r = Rule.create(
+                rule_type='SimpleAmbitRule',
+                package=self.package,
+                smirks='This is not a valid SMIRKS',
+                name='',
+                description='',
+            )
+
+    def test_delete(self):
+        r = Rule.create(
+            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='',
+        )
+
+        r.delete()
+
+        self.assertEqual(Rule.objects.filter(package=self.package).count(), 0)