Dear Omar, Probably, but it is not trivial: you’d need to optimise geometries of a few 1:1 complexes and calculate average interaction energy. Why use rdkit for that? Michal
On Tue, 11 Jun 2019 at 01:48, Omar H94 <omar8...@gmail.com> wrote: > Dear RDKit users, > Is there a way to calculate the VDW energy between two molecules using the > MMFF forcefield parameters ? > > Thanks, > Omar > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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