Re: [Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?

2023-03-16 Thread Geoffrey Hutchison
Dear Francois, Actually, the UFF implementation doesn’t include partial charges. The paper says something like “you could use QEq charges” but in fact every UFF implementation I’ve seen, including from the Goddard group doesn’t include them. My understanding is that the parameters were derived

Re: [Rdkit-discuss] [*External*] UFF rdkit implementation: QEq partial charges are missing?

2023-03-16 Thread Guillaume GODIN via Rdkit-discuss
I vote yes include it. Ask chatGPT ;-) Envoyé de mon iPhone > Le 16 mars 2023 à 09:11, Francois Berenger 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

[Rdkit-discuss] UFF rdkit implementation: QEq partial charges are missing?

2023-03-16 Thread Francois Berenger
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