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 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, )])
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)