Re: [Rdkit-discuss] how to output multiple Kekule structures

[Greg L. <gre...@gm...>]

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 <
rdk...@li...> 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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