Hi Francois, there is no inherent limitation to small molecules n the RDKit MMFF94 implementation - you may assess the energy of systems of any size, including protein ligand complexes, provided that all atom types in your complex are defined in MMFF94.
Cheers, p. On Mon, Jan 30, 2023 at 2:38 AM Francois Berenger <mli...@ligand.eu> wrote: > Dear list, > > Is it possible with the MMFF94 implementation in RDKit > to score a protein-ligand complex? > > From what I understand currently, the implementation only > allows to work with a single isolated small molecule for > energy calculation and conformer optimization. > > If there are some examples out there to process a protein-ligand > complex, that would be really nice. > > Regards, > F. > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
