[Rdkit-discuss] Attached: a sdf
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[Rdkit-discuss] Attached: a sdf
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From: Christian de B. <amb...@wa...> - 2009-10-26 16:53:46
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-----Message d'origine----- De : Christian de Bouillé [mailto:amb...@wa...] Envoyé : lundi 26 octobre 2009 10:44 À : Greg Landrum Objet : Attached: [Rdkit-discuss] a sdf Hi Attached 200 chemicals > Here a sdf with descriptors computed by JChem from Chemaxon > upto <DONOR_COUNT> > after the descriptors are calculated by RDkit > > There are big differences that are the same for different structures I try to use >>> from Chem import PyMol >>> v = PyMol.MolViewer() It does not work xmlrpclib is not very clear Are you coming to Strasbourg 03/11/09 À 16:00 Tour de chimie - 1 rue Blaise Pascal - 4e étage - salle informatique 2 Par le Dr Gregory LANDRUM - NOVARTIS - Bâle Is it possible to have a copy of what you will tell ? Best Regards Bouille -----Message d'origine----- De : Greg Landrum [mailto:gre...@gm...] Envoyé : samedi 24 octobre 2009 18:38 À : amb...@wa... Cc : rdk...@li... Objet : Re: [Rdkit-discuss] a sdf Hi, Unfortunately something has happened to the structure below when you sent it via email. There are spaces missing, so the file cannot be read as a mol file. This means I can't look at the structure to try and understand the differences. Please try sending attaching the .sdf file to an email message and send it again. Thanks, -greg On Sat, Oct 24, 2009 at 5:18 PM, bouille <amb...@wa...> wrote: > Dear Greg > > Here a sdf with descriptors computed by JChem from Chemaxon > upto <DONOR_COUNT> > after the descriptors are calculated by RDkit > > There are big differences that are the same for different structures > > Marvin 06230914132D > > 19 20 0 0 0 0 999 V2000 > 2.3457 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -0.0351 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1.1181 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1.9364 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 0.5022 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 1.9432 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -2.3591 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -1.6466 1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -2.3553 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -0.9303 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -1.6389 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -0.9267 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > -0.2160 1.4000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 > -0.2102 -0.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > 0.7859 -1.1355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 > 2.3591 -1.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 2.3521 0.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > 0.4986 0.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > -0.4444 -1.7693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 > 2 14 1 0 0 0 0 > 15 2 1 0 0 0 0 > 3 5 2 0 0 0 0 > 5 14 1 0 0 0 0 > 15 3 1 0 0 0 0 > 2 19 2 0 0 0 0 > 5 18 1 0 0 0 0 > 6 17 1 0 0 0 0 > 16 6 2 0 0 0 0 > 6 3 1 0 0 0 0 > 17 4 1 0 0 0 0 > 4 1 1 0 0 0 0 > 12 11 2 0 0 0 0 > 10 12 1 0 0 0 0 > 8 7 1 0 0 0 0 > 7 9 2 0 0 0 0 > 9 11 1 0 0 0 0 > 8 10 2 0 0 0 0 > 12 14 1 0 0 0 0 > 10 13 1 0 0 0 0 > M END >> <CD_ID> > 2896 > >> <IDNUMBER> > ZERO/008124 > >> <MASS> > 359,262 > >> <LOGP> > 3,57 > >> <LOGD> > 6,40 3,57 > >> <PSA> > 112,95 > >> <ACCEPTOR_COUNT> > 5 > >> <DONOR_COUNT> > 1 > >> <MolWt> > 359.27 > >> <LogP> > 3.78969 > >> <TPSA> > 57.25 >> <NumHAcceptors> > 6 > >> <NumHDonors> > 1 > >> <NumRotatableBonds> > 4 > > $$$$ > > > Thank you for your advises > > Best Regards > Bouille > > > > -------------------------------------------------------------------------- ---- > Come build with us! The BlackBerry(R) Developer Conference in SF, CA > is the only developer event you need to attend this year. Jumpstart your > developing skills, take BlackBerry mobile applications to market and stay > ahead of the curve. Join us from November 9 - 12, 2009. Register now! > http://p.sf.net/sfu/devconference > _______________________________________________ > Rdkit-discuss mailing list > Rdk...@li... > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > |
