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#!/usr/bin/env python
from rdkit import RDConfig
import os , sys
from rdkit import Chem
from rdkit.Chem import Draw , AllChem
suppl = Chem.SDMolSupplier()
if sys.argv[1].endswith( '.sdf' ) :
suppl = Chem.SDMolSupplier( sys.argv[1] )
elif sys.argv[1].endswith( '.smi' ) :
suppl = Chem.SmilesMolSupplier( sys.argv[1] )
else :
print 'Need a file ending in .sdf or .smi'
exit( 1 )
for mol in suppl:
print mol.GetProp( '_Name' )
fn = mol.GetProp( '_Name' ) + '.png'
AllChem.Compute2DCoords( mol )
Draw.MolToFile( mol , fn )
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