MoKa

Provides accurate and fast calculations for in-silico computation of pKa values. MoKa implements this approach using an algorithm based on descriptors derived from GRID molecular interaction fields. MoKa was trained using a very diverse set of more than 25000 pKa values. This package provides a graphical interface for predictions, containing tautomer check, batch mode for multi-structure files, integrated structure editor and cut and paste from ISIS/Draw (for Windows version). MoKa also proposes command line tools for advanced users.