Hi Joao, On Thu, Jul 25, 2024 at 8:03 PM J Sousa <jsousachemi...@gmail.com> wrote:
> > In fingerprints calculated by RDKit with includeChirality=True, is the CIP > label (R/S) the atom property directly used to generate the integer > identifier of an atom circular neighborhood? > > Is the CIP label used for Morgan, RTKit, Atom pairs and Torsions > fingerprints? > Yes, that is currently how the fingerprinting code handles chirality. This is not a great way to do it, but it's what we have right now.[1] -greg [1] I haven't put a lot of time into this, but I haven't come up with anything better yet.
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