Hello! How did You implement 3D descriptors? Thanks! Dr. Sebastián J. Castro Departamento de Ciencias Farmacéuticas Facultad de Ciencias Químicas Universidad Nacional de Córdoba UNITEFA-CONICET
El mié., 11 de nov. de 2020 02:24, Guillaume GODIN via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> escribió: > Look at 3D descriptors in RDKit, I reproduced all of them and it’s part of > the core of RDKit. > > > > *De : *Michal Krompiec <michal.kromp...@gmail.com> > *Date : *mardi, 10 novembre 2020 à 23:32 > *À : *RDKit Discuss <rdkit-discuss@lists.sourceforge.net>, > nils.wesk...@gmail.com <nils.wesk...@gmail.com> > *Objet : *[*External*] Re: [Rdkit-discuss] Dragon fingerprints? > > Hi Nils, > > Yes, of course, I meant descriptors, not fingerprints. Thanks for the link! > > Best, > > Michal > > > > On Tue, Nov 10, 2020 at 10:30 PM Nils Weskamp <nils.wesk...@gmail.com> > wrote: > > Hello Michal, > > you are probably referring to the Dragon Descriptors > (https://chm.kode-solutions.net/products_dragon.php, now called > alvaDesc)? That is a pretty comprehensive set of more than 5.000 > descriptors and I would be surprised of someone had (re-)implemented all > of them. > > The closest thing that I am aware of would be Mordred > (https://github.com/mordred-descriptor). > > Hope this helps, > Nils > > Am 10.11.2020 um 23:11 schrieb Michal Krompiec: > > Hello RDKitters, > > Are Dragon fingerprints (or something close) available in RDKit (or free > > codes that depend on RDKit)? I'm trying to reproduce results from one > paper. > > > > Thanks, > > Michal Krompiec > > Merck KGaA > > > > > > > > _______________________________________________ > > Rdkit-discuss mailing list > > Rdkit-discuss@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > > > *********************************************************************************** > 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. > > *********************************************************************************** > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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