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 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
