from frowns import MDL from frowns import Smiles from string import * import sys if __name__ == '__main__': "Canonical Smiles Generator" if len(sys.argv) !=2: print "Usage: cansmiles xxx.sdf > xxx.smi" sys.exit(1) mdlfile = sys.argv[1] mol_info = MDL.sdin(open(mdlfile)) while 1: try: mol, err, sdf_text = mol_info.next() except StopIteration: break print mol.cansmiles()