Hi Francois,
The only partial charge implementations currently available in the RDKit
are the Gasteiger-Marsilli charges and the charges associated with MMFF.
Neither offers a way to decompose the charged into sigma/pi contributions.
Best,
-greg
On Wed, Jul 26, 2017 at 6:58 AM, Francois BERENGER <
beren...@bioreg.kyushu-u.ac.jp> wrote:
> Hello,
>
> Is it possible to decompose partial charges with rdkit?
>
> I am afraid that Gasteiger-Marsili (PEOE) is mostly about sigma bonds, but
> I might be wrong.
>
> Regards,
> F.
>
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