Re: [Rdkit-discuss] where to find I-State of atoms

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

Guillaume,

I've been using this chapter from the Handbook of Chemoinformatics for the
3D descriptors:
http://michem.disat.unimib.it/chm/download/materiale/geometrical_descriptors.pdf

Section 2.6 has a discussion of the MoRSE descriptor, along with a
definition of the I values.

Is there sufficient info there for you?

-greg


On Fri, Oct 14, 2016 at 8:41 PM, Giuseppe Marco Randazzo <
gmr...@gm...> wrote:

> This book >>> http://onlinelibrary.wiley.com/book/10.1002/9783527613106
> <<< that look like a bible.
>
> Best regards,
>
> GMR
>
>
>
>
>
> On 14 Oct 2016, at 19:28, Guillaume GODIN <Gui...@fi...>
> wrote:
>
> ​Dear All,
>
> I'm looking for the definition & values of the atomic "I-State" used in
> Dragon for RDF, MORSE descriptors.
>
> Do you have a source for those physical descriptors ?
>
> best regards,
>
> *Dr. Guillaume GODIN*
> Principal Scientist
> Chemoinformatic & Datamining
> Innovation
> CORPORATE R&D DIVISION
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