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
