Quacpac TK 2.1.4¶
New features¶
[QUACPAC-599] New preliminary classes, OEMultistatepKaModel and OEMultistatepKaModelOptions, have been added to asses atomic pKa ranges for atoms of given molecule and enumerate all possible ionization states of input molecule at neutral/physiological pH (7.4) based on a heuristic pKa model.