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

[Francois B. <ml...@li...>]

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.