forked from enviPath/enviPy
jebus
50db2fb372
Fixes #16 Co-authored-by: Tim Lorsbach <tim@lorsba.ch> Reviewed-on: enviPath/enviPy#117
107 lines
4.0 KiB
Python
107 lines
4.0 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(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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self.assertEqual(r.name, 'bt0022-2833')
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self.assertEqual(r.description,
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'Dihalomethyl derivative + Halomethyl derivative > 1-Halo-1-methylalcohol derivative + 1-Methylalcohol derivative')
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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(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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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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r = 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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