logger.info('Optimizing those:')
t1 = time.time()
for mol in mols:
if not mol.GetNumConformers(): continue
needMore = 1
while needMore:
needMore = AllChem.UFFOptimizeMolecule(mol, maxIters=200)
t2 = time.time()
logger.info('Results13: %.2f seconds' % (t2 - t1))
ts.append(t2 - t1)
if tests[15]:
logger.info('Find unique subgraphs')
t1 = time.time()
for mol in mols:
Chem.FindUniqueSubgraphsOfLengthN(mol, 6)
t2 = time.time()
logger.info('Results14: %.2f seconds' % (t2 - t1))
ts.append(t2 - t1)
if tests[16]:
logger.info('Generate topological fingerprints')
t1 = time.time()
for mol in mols:
Chem.RDKFingerprint(mol)
t2 = time.time()
logger.info('Results15: %.2f seconds' % (t2 - t1))
ts.append(t2 - t1)
print 'times: ', ' || '.join(['%.1f' % x for x in ts])
def CalculateUniqueSubgraphPath6(mol):
return len(Chem.FindUniqueSubgraphsOfLengthN(mol,6))
