Hi Jim,
The code currently has no way to enumerate Kekule structures. I don't
recall this coming up in the past and, to be honest, it doesn't seem all
that generally useful.
Perhaps there's an alternate way to solve the problem; what are you trying
to do?
-greg
On Mon, Sep 11, 2017 at 5:04 PM, James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> 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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