Quacpac TK 2.2.0¶
New features¶
New preliminary API classes, OEMultistatepKaModel and OEMultistatepKaModelOptions, have been added to assess atomic pKa ranges for atoms of a given molecule, and to enumerate all possible ionization states of input molecules at neutral/physiological pH (7.4) based on a multistate heuristic pKa model.