def __init__(self, file, transforms=[sssr.sssr, BasicAromaticity.aromatize], stripHydrogens=1): """(file)->molecule Convert a smiles string into a molecule representation""" self.file = file self.reader = sditerator.reader(file, stripHydrogens=stripHydrogens) self.transforms = transforms self.lastError = None self.mol_text = None
def test(filename): t1 = time.time() c = 0 for m, text, err in sditerator.reader(open(filename)): if not m: print err c += 1 if c == 100: break t2 = time.time() print t2 - t1 print(t2 - t1) / c
def test(filename): t1 = time.time() c = 0 for m, text, err in sditerator.reader(open(filename)): if not m: print err c += 1 if c == 100: break t2 = time.time() print t2-t1 print (t2-t1)/c