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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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20
tests/test_dataset.py
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@ -11,21 +11,21 @@ class DatasetTest(TestCase):
def setUp(self):
self.cs1 = Compound.create(
self.package,
name='2,6-Dibromohydroquinone',
description='http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/compound/d6435251-1a54-4327-b4b1-fd6e9a8f4dc9/structure/d8a0225c-dbb5-4e6c-a642-730081c09c5b',
smiles='C1=C(C(=C(C=C1O)Br)O)Br',
name="2,6-Dibromohydroquinone",
description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/compound/d6435251-1a54-4327-b4b1-fd6e9a8f4dc9/structure/d8a0225c-dbb5-4e6c-a642-730081c09c5b",
smiles="C1=C(C(=C(C=C1O)Br)O)Br",
).default_structure
self.cs2 = Compound.create(
self.package,
smiles='O=C(O)CC(=O)/C=C(/Br)C(=O)O',
smiles="O=C(O)CC(=O)/C=C(/Br)C(=O)O",
).default_structure
self.rule1 = Rule.create(
rule_type='SimpleAmbitRule',
rule_type="SimpleAmbitRule",
package=self.package,
smirks='[#8:8]([H])-[c:4]1[c:3]([H])[c:2](-[#1,#17,#35:9])[c:1](-[#8:7]([H]))[c:6](-[#1,#17,#35])[c:5]([H])1>>[#8-]-[#6:6](=O)-[#6:5]-[#6:4](=[O:8])\[#6:3]=[#6:2](\[#1,#17,#35:9])-[#6:1](-[#8-])=[O:7]',
description='http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/simple-ambit-rule/f6a56c0f-a4a0-4ee3-b006-d765b4767cf6'
smirks="[#8:8]([H])-[c:4]1[c:3]([H])[c:2](-[#1,#17,#35:9])[c:1](-[#8:7]([H]))[c:6](-[#1,#17,#35])[c:5]([H])1>>[#8-]-[#6:6](=O)-[#6:5]-[#6:4](=[O:8])\\[#6:3]=[#6:2](\\[#1,#17,#35:9])-[#6:1](-[#8-])=[O:7]",
description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/simple-ambit-rule/f6a56c0f-a4a0-4ee3-b006-d765b4767cf6",
)
self.reaction1 = Reaction.create(
@ -33,14 +33,14 @@ class DatasetTest(TestCase):
educts=[self.cs1],
products=[self.cs2],
rules=[self.rule1],
multi_step=False
multi_step=False,
)
@classmethod
def setUpClass(cls):
super(DatasetTest, 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):
reactions = [r for r in Reaction.objects.filter(package=self.package)]