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 Discussion Group,
Has anyone implemented code to calculate spherical harmonicscoefficients
for 3D conformations of molecules? The approach I havein mind is described in
Morris, R.J. et al., Real Spherical Harmonic expansion coefficients for protein
binding pocket and ligand
Hi Sebastian,
As far as I can tell, the latest version available in conda is 2020.03.3. As
Dave mentioned, I was able to get this version by specifying python 3.7:
More information on this method here:
http://rdkit.blogspot.com/2019/10/sharing-conda-environments.html
You can also specify the
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