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64 lines
1.7 KiB
Python
64 lines
1.7 KiB
Python
# $Id$
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#
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import unittest
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import numpy
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from rdkit import Chem, RDConfig
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from rdkit.Chem import rdReducedGraphs as rdRG
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class TestCase(unittest.TestCase):
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def setUp(self):
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pass
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def test1(self):
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m = Chem.MolFromSmiles('OCCc1ccccc1')
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mrg = rdRG.GenerateMolExtendedReducedGraph(m)
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mrg.UpdatePropertyCache(False)
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self.assertEqual('*cCCO', Chem.MolToSmiles(mrg))
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m = Chem.MolFromSmiles('OCCC1CCCCC1')
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mrg = rdRG.GenerateMolExtendedReducedGraph(m)
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mrg.UpdatePropertyCache(False)
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self.assertEqual('*CCCO', Chem.MolToSmiles(mrg))
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def test2(self):
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m = Chem.MolFromSmiles('OCCc1ccccc1')
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mrg = rdRG.GenerateMolExtendedReducedGraph(m)
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mrg.UpdatePropertyCache(False)
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self.assertEqual('*cCCO', Chem.MolToSmiles(mrg))
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fp1 = rdRG.GenerateErGFingerprintForReducedGraph(mrg)
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fp2 = rdRG.GetErGFingerprint(m)
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md = max(abs(fp1 - fp2))
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self.assertLess(md, 1e-4)
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def test3(self):
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m = Chem.MolFromSmiles('OCCc1ccccc1')
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fp1 = rdRG.GetErGFingerprint(m)
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m = Chem.MolFromSmiles('OCCC1CC=CC=C1')
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fp2 = rdRG.GetErGFingerprint(m)
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md = max(abs(fp1 - fp2))
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self.assertAlmostEqual(0.0, md, 4)
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def test4(self):
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m = Chem.MolFromSmiles('OCCc1ccccc1')
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fp1 = rdRG.GetErGFingerprint(m)
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fp2 = rdRG.GetErGFingerprint(m, fuzzIncrement=0.1)
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md = max(abs(fp1 - fp2))
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self.assertAlmostEqual(0.2, md, 4)
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def testCanRetrieveProp(self):
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m = Chem.MolFromSmiles('OCCc1ccccc1')
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mrg = rdRG.GenerateMolExtendedReducedGraph(m)
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erg_types = [tuple(atom.GetPropsAsDict().get('_ErGAtomTypes')) for atom in mrg.GetAtoms()]
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self.assertEqual(erg_types, [(0, 1), (), (), (), (5, )])
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if __name__ == '__main__':
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unittest.main()
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