Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?

But it’s not so simple. If you rotate a dihedral, all the non-bonded VdW interactions also change. Calculating a force field energy at one particular geometry is extremely fast, and the current version allows you to run multiple energies in parallel. Generate a bunch of geometries at once and

Re: [Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?

Hi Francois, I have replied on GitHub ~10’ ago. p. > On 18 May 2023, at 10:23, Francois Berenger wrote: > > Dear list, > > I asked this question in rdkit's github discussions: > > https://github.com/rdkit/rdkit/discussions/6377 > > But, apparently that's not more responsive than the ML,

[Rdkit-discuss] How to decompose the UFF (or MMFF94) scoring of a small molecule?

Dear list, I asked this question in rdkit's github discussions: https://github.com/rdkit/rdkit/discussions/6377 But, apparently that's not more responsive than the ML, so here is my question: --- I have a ligand, I would like to score its current conformer using rdkit's UFF implementation.