OEChem - Python Theory Manual Version 1.3.1

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22.6.1 OEReadXYZFile

def MyReadXYZMolecule(ifs, mol):
    mol.Clear()
    if OEReadXYZFile(ifs,mol):
        OEDetermineConnectivity(mol)
        OEFindRingAtomsAndBonds(mol)
        OEPerceiveBondOrders(mol)
        OEAssignImplicitHydrogens(mol)
        OEAssignFormalCharges(mol)
        OEAssignAromaticFlags(mol)
        return 1
    mol.Clear()
    return 0

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				OEChem - Python Theory Manual Version 1.3.1

Previous: 22.6 XYZ File Format Up: 22.6 XYZ File Format Next: 22.6.2 OEWriteXYZFile

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Documentation released on July 30, 2004.