QuacPacTK 1.4.0
New features
- OESetNeutralpHModel has been added. This
function may be used to set a molecule to an energetically
favorable ionization state for pH=7.4. This is the same pH model
that was available in the Filter application. Additionally, the
perception of acceptable valence states has been improved to
include phosphorus as well as aromatic oxygen and sulfur with +1
formal charge.
- OEEnumerateFormalCharges now implicitly uses
the mostAro=true parameter on the
OETautomerMolFunction it uses when choosing a
tautomer. This provides a better reference tautomer when
enumerating pKa states.
- Aromaticity settings on molecules are now unchanged when
OEAssignPartialCharges is called. Aromacity
may be temporarily changed inside the function while charges are
being calculated, but the molecule will have the same aromaticity
after the function as before.
