void OECanonicalOrderAtoms(OEMolBase &mol)
Reorders the atoms of the molecule into canonical order. This function
OEMolBase.OrderAtoms method to change the
order in which the iterator returned by
OEMolBase.GetAtoms traverses the atoms of a
molecule. This function does not affect the atom indices.
OECanonicalOrderAtoms does not provide the
exactly the same canonicalization that is used to generate
canonical isomeric SMILES.
The canonical atom order of SMILES generation (with various flavors)
can be accessed by calling the
Example program CanSmi.java