forked from enviPath/enviPy
113 lines
4.1 KiB
Python
113 lines
4.1 KiB
Python
from django.test import TestCase
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from epdb.logic import PackageManager
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from epdb.models import Rule, User
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class RuleTest(TestCase):
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fixtures = ["test_fixtures.jsonl.gz"]
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@classmethod
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def setUpClass(cls):
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super(RuleTest, cls).setUpClass()
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cls.user = User.objects.get(username="anonymous")
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cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
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def test_smoke(self):
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r = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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name="bt0022-2833",
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description="Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
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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]",
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)
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self.assertEqual(
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r.smirks,
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"[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]",
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)
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self.assertEqual(r.name, "bt0022-2833")
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self.assertEqual(
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r.description,
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"Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
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)
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def test_smirks_are_trimmed(self):
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r = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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name="bt0022-2833",
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description="Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative",
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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] ",
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)
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self.assertEqual(
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r.smirks,
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"[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]",
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)
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def test_name_and_description_optional(self):
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r = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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)
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self.assertRegex(r.name, "Rule \\d+")
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self.assertEqual(r.description, "no description")
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def test_empty_name_and_description_are_ignored(self):
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r = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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name="",
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description="",
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)
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self.assertRegex(r.name, "Rule \\d+")
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self.assertEqual(r.description, "no description")
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def test_deduplication(self):
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r1 = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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name="",
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description="",
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)
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r2 = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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name="",
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description="",
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)
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self.assertEqual(r1.pk, r2.pk)
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self.assertEqual(len(self.package.rules), 1)
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def test_valid_smirks(self):
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with self.assertRaises(ValueError):
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Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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smirks="This is not a valid SMIRKS",
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name="",
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description="",
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)
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def test_delete(self):
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r = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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name="",
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description="",
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)
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r.delete()
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self.assertEqual(Rule.objects.filter(package=self.package).count(), 0)
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