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 > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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