OECanonicalOrderAtoms¶

void OECanonicalOrderAtoms(OEMolBase &mol)


Reorders the atoms of the molecule into canonical order. This function uses the 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.

Note

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 OEGetSmiStringOrder function.