I'm not aware of any open-source implementations of this method or any of
the other published approaches for representing/comparing molecular shapes
with spherical harmonics, but it is something that would be interesting.
-greg
On Mon, Aug 3, 2020 at 8:12 PM James T. Metz via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> RDkit Discussion Group,
>
> Has anyone implemented code to calculate spherical harmonics
> coefficients for 3D conformations of molecules? The approach I have
> in mind is described in Morris, R.J. et al., Real Spherical Harmonic
> expansion coefficients for protein binding pocket and ligand comparisons,
> Bioinformatics, 21 (2005) 2347 - 2355.
>
> Regards,
> Jim Metz
>
>
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