Quacpac TK 1.4.0¶
OESetNeutralpHModelhas 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.
OEEnumerateFormalChargesnow implicitly uses the
mostAro=trueparameter on the
OETautomerMolFunctionit uses when choosing a tautomer. This provides a better reference tautomer when enumerating pKa states.
Aromaticity settings on molecules are now unchanged when
OEAssignPartialChargesis called. Aromaticity 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.