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# $Id$
#
from rdkit import Chem
from rdkit.Chem import rdReducedGraphs as rdRG
from rdkit import RDConfig
import numpy
import unittest
class TestCase(unittest.TestCase) :
def setUp(self):
pass
def test1(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
mrg = rdRG.GenerateMolExtendedReducedGraph(m)
mrg.UpdatePropertyCache(False)
self.failUnlessEqual('[*]cCCO',Chem.MolToSmiles(mrg))
m = Chem.MolFromSmiles('OCCC1CCCCC1')
mrg = rdRG.GenerateMolExtendedReducedGraph(m)
mrg.UpdatePropertyCache(False)
self.failUnlessEqual('[*]CCCO',Chem.MolToSmiles(mrg))
def test2(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
mrg = rdRG.GenerateMolExtendedReducedGraph(m)
mrg.UpdatePropertyCache(False)
self.failUnlessEqual('[*]cCCO',Chem.MolToSmiles(mrg))
fp1 = rdRG.GenerateErGFingerprintForReducedGraph(mrg)
fp2 = rdRG.GetErGFingerprint(m)
md = max(abs(fp1-fp2))
self.failUnless(md<1e-4)
def test3(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
fp1 = rdRG.GetErGFingerprint(m)
m = Chem.MolFromSmiles('OCCC1CC=CC=C1')
fp2 = rdRG.GetErGFingerprint(m)
md = max(abs(fp1-fp2))
self.failUnlessAlmostEqual(0.0,md,4)
def test4(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
fp1 = rdRG.GetErGFingerprint(m)
fp2 = rdRG.GetErGFingerprint(m,fuzzIncrement=0.1)
md = max(abs(fp1-fp2))
self.failUnlessAlmostEqual(0.2,md,4)
if __name__ == '__main__':
unittest.main()
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