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Re: [Rdkit-discuss] where to find I-State of atoms
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From: Guillaume G. <Gui...@fi...> - 2016-10-15 06:41:36
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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 <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...<mailto: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...<mailto: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<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 Rdk...@li...<mailto:Rdk...@li...> 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 Rdk...@li...<mailto:Rdk...@li...> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss |
