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
