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import re
splitExpr = re.compile('[\t ]')
from rdkit import Chem
def runit(fName):
inLines = open(fName, 'r').readlines()
nFailed = 0
nPassed = 0
nTried = 0
for line in inLines:
if len(line):
smi = splitExpr.split(line)[1]
if smi[-1] == '\n':
smi = smi[:-1]
if smi[-1] == '\r':
smi = smi[:-1]
nTried += 1
m = Chem.MolFromSmiles(smi)
if m:
nPassed += 1
else:
print('\t%s failed' % repr(smi))
print('\tline: %s' % (repr(line)))
nFailed += 1
m = None
print('%d of %d passed' % (nPassed, nTried))
if __name__ == '__main__':
import sys
fName = 'ntp_smiles.txt'
if len(sys.argv) > 1:
fName = sys.argv[1]
runit(fName)
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