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
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
________________________________
De : Greg Landrum <greg.land...@gmail.com>
Envoyé : samedi 15 octobre 2016 06:00
À : Guillaume GODIN; rdkit-discuss@lists.sourceforge.net
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
<gmranda...@gmail.com<mailto:gmranda...@gmail.com>> 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
<guillaume.go...@firmenich.com<mailto:guillaume.go...@firmenich.com>> 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<tel:%2B41%20%280%2922%20780%203645>
MOBILE +41 (0)79 536 1039<tel:%2B41%20%280%2979%20536%201039>
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
**********************************************************************
DISCLAIMER
This email and any files transmitted with it, including replies and forwarded
copies (which may contain alterations) subsequently transmitted from Firmenich,
are confidential and solely for the use of the intended recipient. The contents
do not represent the opinion of Firmenich except to the extent that it relates
to their official business.
**********************************************************************
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org<http://slashdot.org/>!
http://sdm.link/slashdot_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net>
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net>
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
