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
