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* Issue #1071: add yapf configuration file * yapf formatting of Code directory * yapf formatting of Contrib directory * yapf formatting of Data directory * yapf formatting of Docs directory * yapf formatting of External directory * yapf formatting of Projects directory * yapf formatting of Regress directory * yapf formatting of Scripts directory * yapf formatting of Web directory * yapf formatting of rdkit directory
57 lines
1.4 KiB
Python
57 lines
1.4 KiB
Python
# $Id$
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#
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from rdkit import Chem
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from rdkit.Chem import rdReducedGraphs as rdRG
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from rdkit import RDConfig
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import numpy
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import unittest
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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.failUnlessEqual('[*]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.failUnlessEqual('[*]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.failUnlessEqual('[*]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.failUnless(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.failUnlessAlmostEqual(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.failUnlessAlmostEqual(0.2, md, 4)
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if __name__ == '__main__':
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unittest.main()
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