[Rdkit-discuss] how to output multiple Kekule structures

[James T. M. <jam...@ao...>]

Hello,


    Suppose I read in an aromatic SMILES e.g., for benzene



    c1ccccc1



    I would like to generate the major canonical resonance forms

and save the results as two separate molecules.  Essentially
I am trying to generate


    m1 = 'C1=CC=CC-C1'

    m2 = 'C1C=CC=CC1'



    Can this be done in RDkit?  I have found a KEKULE_ALL 

option in the detailed documentation which seems to be what I
am trying to do, but I don't understand how this option is to be used,
or the proper syntax.


    If it is necessary to somehow renumber the atoms and re-generate

Kekule structures, that is OK.  Thank you.


    Regards,

    Jim Metz