Current Dev State

tests/test_datasetgenerator.py

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+from django.test import TestCase
+
+from epdb.models import ParallelRule
+from utilities.ml import Compound, Reaction, DatasetGenerator
+
+
+class CompoundTest(TestCase):
+
+    def setUp(self):
+        self.c1 = Compound(smiles="CCN(CC)C(=O)C1=CC(=CC=C1)C", uuid='c1')
+        self.c2 = Compound(smiles="CCN(CC)C(=O)C1=CC(=CC=C1)C", uuid='c2')
+
+    def test_compound_eq_ignores_uuid(self):
+        self.assertEqual(self.c1, self.c2)
+
+
+class ReactionTest(TestCase):
+
+    def setUp(self):
+        self.c1 = Compound(smiles="CCN(CC)C(=O)C1=CC(=CC=C1)C")
+        self.c2 = Compound(smiles="CCN(CCO)C(=O)C1=CC(C)=CC=C1")
+        # self.r1 = Rule(uuid="bt0334")
+        # c1 --r1--> c2
+        self.c3_1 = Compound(smiles="CCNC(=O)C1=CC(C)=CC=C1")
+        self.c3_2 = Compound(smiles="CC=O")
+        # self.r2 = Rule(uuid="bt0243")
+        # c1 --r2--> c3_1, c3_2
+
+    def test_reaction_equality_ignores_uuid(self):
+        r1 = Reaction([self.c1], [self.c2], self.r1, uuid="abc")
+        r2 = Reaction([self.c1], [self.c2], self.r1, uuid="xyz")
+        self.assertEqual(r1, r2)
+
+    def test_reaction_inequality_on_data_change(self):
+        r1 = Reaction([self.c1], [self.c2], self.r1)
+        r2 = Reaction([self.c1], [self.c3_1], self.r1)
+        self.assertNotEqual(r1, r2)
+
+    def test_reaction_is_hashable(self):
+        r = Reaction([self.c1], [self.c2], self.r1)
+        reactions = {r}
+        self.assertIn(Reaction([self.c1], [self.c2], self.r1), reactions)
+
+    def test_rule_is_optional(self):
+        r = Reaction([self.c1], [self.c2])
+        self.assertIsNone(r.rule)
+
+    def test_uuid_is_optional(self):
+        r = Reaction([self.c1], [self.c2], self.r1)
+        self.assertIsNone(r.uuid)
+
+    def test_repr_includes_uuid(self):
+        r = Reaction([self.c1], [self.c2], self.r1, uuid="abc")
+        self.assertIn("abc", repr(r))
+
+    def test_reaction_equality_with_multiple_compounds_different_ordering(self):
+        r1 = Reaction([self.c1], [self.c3_1, self.c3_2], self.r2)
+        r2 = Reaction([self.c1], [self.c3_2, self.c3_1], self.r2)
+
+        self.assertEqual(r1, r2, "Reaction equality should not rely on list order")
+
+
+class RuleTest(TestCase):
+
+    def setUp(self):
+        pass
+        # self.r1 = Rule(uuid="bt0334")
+        # self.r2 = Rule(uuid="bt0243")
+
+
+class DatasetGeneratorTest(TestCase):
+    fixtures = ['bootstrap.json']
+
+    def setUp(self):
+        self.c1 = Compound(smiles="CCN(CC)C(=O)C1=CC(=CC=C1)C")
+        self.c2 = Compound(smiles="CCN(CCO)C(=O)C1=CC(C)=CC=C1")
+        self.c3_1 = Compound(smiles="CCNC(=O)C1=CC(C)=CC=C1")
+        self.c3_2 = Compound(smiles="CC=O")
+
+        # self.r1 = Rule(uuid="bt0334") # trig
+        # self.r2 = Rule(uuid="bt0243") # trig
+        # self.r3 = Rule(uuid="bt0003") # no trig
+
+        self.reaction1 = Reaction([self.c1], [self.c2], self.r3)
+        self.reaction2 = Reaction([self.c1], [self.c3_1, self.c3_2], self.r2)
+
+
+
+
+    def test_test(self):
+        compounds = [
+            self.c1,
+            self.c2,
+            self.c3_1,
+            self.c3_2,
+        ]
+
+        reactions = [
+            self.reaction1,
+            self.reaction2,
+        ]
+
+        applicable_rules = [
+            # Rule('bt0334', ParallelRule.objects.get(name='bt0334')),
+            # Rule('bt0243', ParallelRule.objects.get(name='bt0243')),
+            # Rule('bt0003', ParallelRule.objects.get(name='bt0003')),
+        ]
+
+        ds = DatasetGenerator.generate_dataset(compounds, reactions, applicable_rules)
+
+        self.assertIsNotNone(ds)