Hi Francois, I have replied on GitHub ~10’ ago.
p. > On 18 May 2023, at 10:23, Francois Berenger <mli...@ligand.eu> 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, so here is my > question: > --- > I have a ligand, I would like to score its current conformer using rdkit's > UFF implementation. > > Later, I would like to change some rotatable bond (single bond out of ring) > and update > the conformer's energy bu just re-evaluating the part of the energy that is > supposed to have > changed (i.e. the dihedral component). > Bond lengths, bond angles and partial charges being constant. > > I suspect it should be faster than rescoring the conformer from scratch. > > How to do this with rdkit? > --- > > Thanks a lot, > Francois. > > > _______________________________________________ > 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
