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