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

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

Having a C++ implementation of the EState indices has been on the todo list
for a while, but it somehow has never bubbled up to the top.

On Sat, Oct 15, 2016 at 8:41 AM, Guillaume GODIN <
Gui...@fi...> wrote:

> Thanks Greg & Marco,
>
>
> so after reading a little around the Dictionary + 3D descriptors
> pdf... I-State are in fact "E-state" and are available in rdkit in python (
> https://github.com/rdkit/rdkit/tree/master/rdkit/Chem/EState) as
> fingerprint per atom.
>
>
> I will look at it.
>
> Best regards,
>
> *Dr. Guillaume GODIN*
> Principal Scientist
> Chemoinformatic & Datamining
> Innovation
> CORPORATE R&D DIVISION
> DIRECT LINE +41 (0)22 780 3645
> MOBILE          +41 (0)79 536 1039
>         Firmenich SA
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>
> ------------------------------
> *De :* Greg Landrum <gre...@gm...>
> *Envoyé :* samedi 15 octobre 2016 06:00
> *À :* Guillaume GODIN; rdk...@li...
> *Objet :* Re: [Rdkit-discuss] where to find I-State of atoms
>
> 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
>> DIRECT LINE +41 (0)22 780 3645
>> MOBILE          +41 (0)79 536 1039
>>         Firmenich SA
>>         RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
>>
>>
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