def test5(self):
""" check containing mols, use Hs, no valence """
tgts = [('CCC(O)C(=O)O', ('O[CH-][CH2-]', 'O[CH-][C-]=O')), ]
for smi, matches in tgts:
m = Chem.MolFromSmiles(smi)
fp1 = Chem.RDKFingerprint(m, 2, 7, 9192, 4, 1)
_ = fp1.GetOnBits()
for match in matches:
m2 = Chem.MolFromSmiles(match)
fp2 = Chem.RDKFingerprint(m2, 2, 7, 9192, 4, 1)
v1, _ = DataStructs.OnBitProjSimilarity(fp2, fp1)
self.assertAlmostEqual(v1, 1, 'substruct %s not properly contained in %s' % (match, smi))
def test4(self):
""" check containing mols, no Hs, no valence
"""
tgts = [
('CCC(O)C(=O)O', ('CCC', 'OCC', 'OCC=O', 'OCCO', 'CCCC', 'OC=O',
'CC(O)C')),
]
for smi, matches in tgts:
m = Chem.MolFromSmiles(smi)
fp1 = Chem.RDKFingerprint(m, 2, 7, 9192, 4, 0)
obs = fp1.GetOnBits()
for match in matches:
m2 = Chem.MolFromSmiles(match)
fp2 = Chem.RDKFingerprint(m2, 2, 7, 9192, 4, 0)
v1, v2 = DataStructs.OnBitProjSimilarity(fp2, fp1)
assert feq(
v1,
1.0000), 'substruct %s not properly contained in %s' % (
match, smi)