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 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 > > > > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Dragon fingerprints?
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 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Dragon fingerprints?
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
