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<mailto: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<mailto: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. ***********************************************************************************
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