forked from enviPath/enviPy
53 lines
2.0 KiB
Python
53 lines
2.0 KiB
Python
from django.test import TestCase
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from epdb.logic import PackageManager
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from epdb.models import Reaction, Compound, User, Rule
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from utilities.ml import Dataset
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class DatasetTest(TestCase):
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fixtures = ["test_fixtures.jsonl.gz"]
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def setUp(self):
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self.cs1 = Compound.create(
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self.package,
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name="2,6-Dibromohydroquinone",
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description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/compound/d6435251-1a54-4327-b4b1-fd6e9a8f4dc9/structure/d8a0225c-dbb5-4e6c-a642-730081c09c5b",
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smiles="C1=C(C(=C(C=C1O)Br)O)Br",
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).default_structure
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self.cs2 = Compound.create(
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self.package,
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smiles="O=C(O)CC(=O)/C=C(/Br)C(=O)O",
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).default_structure
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self.rule1 = Rule.create(
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rule_type="SimpleAmbitRule",
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package=self.package,
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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]",
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description="http://localhost:8000/package/32de3cf4-e3e6-4168-956e-32fa5ddb0ce1/simple-ambit-rule/f6a56c0f-a4a0-4ee3-b006-d765b4767cf6",
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)
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self.reaction1 = Reaction.create(
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package=self.package,
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educts=[self.cs1],
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products=[self.cs2],
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rules=[self.rule1],
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multi_step=False,
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)
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@classmethod
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def setUpClass(cls):
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super(DatasetTest, 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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reactions = [r for r in Reaction.objects.filter(package=self.package)]
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applicable_rules = [self.rule1]
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ds = Dataset.generate_dataset(reactions, applicable_rules)
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self.assertEqual(len(ds.y()), 1)
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self.assertEqual(sum(ds.y()[0]), 1)
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