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
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