def test_serialization(self):
mol = Chem.MolFromSmiles("O=C1CCCCC1")
base_tautomer_query = rdTautomerQuery.TautomerQuery(mol)
for tautomer_query in (pickle.loads(pickle.dumps(base_tautomer_query)),
rdTautomerQuery.TautomerQuery(
base_tautomer_query.ToBinary())):
self.assertEqual(2, len(tautomer_query.GetTautomers()))
modified_bonds = tautomer_query.GetModifiedBonds()
self.assertEqual(3, len(modified_bonds))
modified_atoms = tautomer_query.GetModifiedAtoms()
self.assertEqual(3, len(modified_atoms))
target = Chem.MolFromSmiles("OC1=CCCC(CC)C1")
self.assertTrue(
target.HasSubstructMatch(tautomer_query.GetTemplateMolecule()))
def test_simple(self):
mol = Chem.MolFromSmiles("CC=O")
tautomer_query = rdTautomerQuery.TautomerQuery(mol)
target = Chem.MolFromSmiles("OC(C)=O")
tautomers = tautomer_query.GetTautomers()
self.assertTrue(target.HasSubstructMatch(mol))
self.assertTrue(tautomer_query.IsSubstructOf(target))
def test_types(self):
mol = Chem.MolFromSmiles("O=C1CCCCC1")
tautomer_query = rdTautomerQuery.TautomerQuery(mol)
target = Chem.MolFromSmiles("OC1=CCCC(CC)C1")
try:
self.assertTrue(target.HasSubstructMatch(tautomer_query.GetTautomers()[1]))
except Exception:
self.fail("Boost type error")
def test_basic(self):
mol = Chem.MolFromSmiles("O=C1CCCCC1")
tautomer_query = rdTautomerQuery.TautomerQuery(mol)
self.assertEqual(2, len(tautomer_query.GetTautomers()))
modified_bonds = tautomer_query.GetModifiedBonds()
self.assertEqual(3, len(modified_bonds))
modified_atoms = tautomer_query.GetModifiedAtoms()
self.assertEqual(3, len(modified_atoms))
target = Chem.MolFromSmiles("OC1=CCCC(CC)C1")
self.assertTrue(
target.HasSubstructMatch(tautomer_query.GetTemplateMolecule()))
match = tautomer_query.IsSubstructOf(target)
self.assertTrue(match)
self.assertTrue(
target.HasSubstructMatch(tautomer_query.GetTemplateMolecule()))
#self.assertTrue(target.HasSubstructMatch(tautomer_query.GetTautomers()[1]))
match = tautomer_query.GetSubstructMatch(target)
self.assertEqual(7, len(match))
matches = tautomer_query.GetSubstructMatches(target)
self.assertEqual(1, len(matches))
tautomer_matches = tautomer_query.GetSubstructMatchesWithTautomers(
target)
self.assertEqual(1, len(tautomer_matches))
self.assertEqual(len(tautomer_matches[0][0]), 7)
matching_tautomer = tautomer_matches[0][1]
self.assertTrue(target.HasSubstructMatch(matching_tautomer))
tautomer_fingerprint = tautomer_query.PatternFingerprintTemplate()
target_fingerprint = rdTautomerQuery.PatternFingerprintTautomerTarget(
target)
matching_fingerprints = DataStructs.AllProbeBitsMatch(
tautomer_fingerprint, target_fingerprint)
self.assertTrue(matching_fingerprints)
file = os.environ[
'RDBASE'] + '/Code/GraphMol/MolStandardize/test_data/tautomerTransforms.in'
tautomer_query2 = rdTautomerQuery.TautomerQuery(mol, file)
self.assertEqual(2, len(tautomer_query.GetTautomers()))
def test_parameter_searches(self):
mol = Chem.MolFromSmiles("O=C1CCCCC1")
tautomer_query = rdTautomerQuery.TautomerQuery(mol)
target = Chem.MolFromSmiles("O=C1CCCC(CC)C1")
params = Chem.SubstructMatchParameters()
params.uniquify = False
tautomer_matches = tautomer_query.GetSubstructMatchesWithTautomers(target, params)
self.assertEqual(2, len(tautomer_matches))
matches = tautomer_query.GetSubstructMatches(target, params)
self.assertEqual(2, len(matches))
match = tautomer_query.GetSubstructMatch(target, params)
self.assertEqual(7, len(match))
is_match = tautomer_query.IsSubstructOf(target, params)
self.assertTrue(is_match)
