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
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