I vote yes include it. Ask chatGPT ;-) Envoyé de mon iPhone
> Le 16 mars 2023 à 09:11, Francois Berenger <mli...@ligand.eu> a écrit : > > Dear list, > > Am I right that rdkit has an UFF implementation, but the > recommended partial charges for UFF cannot be computed by rdkit? > Those charges are called QEq in the UFF seminal paper[1]. > > I think openbabel can compute them, but I am surprised if this is not > included in rdkit. > > Does it mean that the UFF rdkit implementation doesn't include electrostatic > interactions? > > Will hardcore computational chemists send me to hell if I use UFF in > combination > with the MMFF94 partial charges? > > Should we include QEq charges in rdkit? (I honestly don't know yet if this is > hard > to implement) > > Thanks a lot, > Francois. > > [1] UFF, a full periodic table force field for molecular mechanics and > molecular dynamics simulations > https://pubs.acs.org/doi/abs/10.1021/ja00051a040 > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss *********************************************************************************** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. *********************************************************************************** _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
