Dear Michal, Thank you for your response. How can I make a complex ? I’m using this as a part of a script.
On Tue, Jun 11, 2019 at 9:10 AM Michal Krompiec <michal.kromp...@gmail.com> wrote: > 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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