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[Chore] Linted Files (#150)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#150
This commit is contained in:
jebus
2025-10-09 07:25:13 +13:00
parent 22f0bbe10b
commit afeb56622c
50 changed files with 5616 additions and 4408 deletions
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94
tests/test_rule_model.py
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@ -10,73 +10,79 @@ class RuleTest(TestCase):
@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')
cls.user = User.objects.get(username="anonymous")
cls.package = PackageManager.create_package(cls.user, "Anon Test Package", "No Desc")
def test_smoke(self):
r = Rule.create(
rule_type='SimpleAmbitRule',
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]',
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')
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',
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] ',
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.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',
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]',
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')
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',
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='',
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')
self.assertRegex(r.name, "Rule \\d+")
self.assertEqual(r.description, "no description")
def test_deduplication(self):
r1 = Rule.create(
rule_type='SimpleAmbitRule',
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='',
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',
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='',
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)
@ -84,21 +90,21 @@ class RuleTest(TestCase):
def test_valid_smirks(self):
with self.assertRaises(ValueError):
r = Rule.create(
rule_type='SimpleAmbitRule',
Rule.create(
rule_type="SimpleAmbitRule",
package=self.package,
smirks='This is not a valid SMIRKS',
name='',
description='',
smirks="This is not a valid SMIRKS",
name="",
description="",
)
def test_delete(self):
r = Rule.create(
rule_type='SimpleAmbitRule',
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='',
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()