#!/usr/bin/env python # ch3-1.py from openeye.oechem import * import sys mol = OEGraphMol() smilein = raw_input() while smilein: mol.Clear() if (OEParseSmiles(mol, smilein) == 1): smi = OECreateCanSmiString(mol) sys.stdout.write("%s\n" % smi) else: sys.stderr.write("%s is an invalid SMILES!" % smilein) smilein = raw_input()