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
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