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Version 1.3.1
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22.1.2 OECreateCanSmiString 

def MyWriteCanSmilesMolecule(pyfile, mol):
    OEFindRingAtomsAndBonds(mol)
    OEAssignAromaticFlags(mol)
    smiles = OECreateCanSmiString(mol)
    pyfile.write("%s %s\n" % (smiles, mol.GetTitle()))

Previous Page Up One Level Next Page OEChem - Python Theory Manual
Version 1.3.1
Contents Index
Previous: 22.1.1 OEParseSmiles Up: 22.1 SMILES File Format Next: 22.2 MDL File Format
Documentation released on July 30, 2004.