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
I vote yes include it. Ask chatGPT ;-)
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> 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
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
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