Re: [Rdkit-discuss] Chirality labels for fingerprints

[Greg L. <gre...@gm...>]

Hi Joao,

On Thu, Jul 25, 2024 at 8:03 PM J Sousa <jso...@gm...> 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.