import cirpy

import sys

import pandas as pd

#molecule = sys.argv[1]

df=pd.read_csv('SAMPL4.csv')

for molecule in df.NAME[:24]:

smiles_code = cirpy.resolve(molecule, 'smiles')

print smiles_code,molecule

pdbfile = cirpy.resolve(smiles_code, 'pdb')

oname = ''.join(molecule.split())

file_output = open(oname + '.pdb', "w+")

file_output.write(pdbfile)

file_output.close()