François Bérenger
François Bérenger
Weights are > 0. The sum of weights could be 1. Try with Faulon-0,1,2. The weights could be optimized to maximize neighb. behavior.
would allow to throw away the FF optimization pass, if I understand well
quality, diversity and speed, as in their paper
cf. https://nbviewer.jupyter.org/github/iwatobipen/chemo_info/blob/master/rdkit_notebook/rdkit_3d.ipynb for code example
show all conformers of one molecule in a separate pymol if that's possible
dbuenzli's log library (https://github.com/dbuenzli/logs) does this: ``` Logs.err (fun m -> m "invalid kv (%a,%a)" pp_key k pp_val v); ``` apparently it allows to skip the formatting of things which...