There's also some information on path fingerprints in the Daylight Theory Manual https://www.daylight.com/dayhtml/doc/theory/theory.finger.html
On Wed, May 19, 2021 at 10:47 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi Francois, > > On Thu, May 20, 2021 at 3:19 AM Francois Berenger <mli...@ligand.eu> > wrote: > >> >> The other day, I was looking for a paper describing them >> but the only thing I found was a reference to some Daylight >> product. >> >> I know there is a paper (maybe several in fact) for ECFP for example. >> Weren't the path-based FPs formally described somewhere? >> > > No, they aren't. I did that implementation in the very early days of the > RDKit because we needed something for calculating similarity and machine > learning. > There's no paper describing the fingerprint. If you're looking for an > explanation or something to cite, the best thing is this section in the > documentation: https://rdkit.org/docs/RDKit_Book.html#rdkit-fingerprints > > Best, > -greg > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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