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#!/usr/bin/env python
from __future__ import print_function
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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