Available in the following product(s): ICM-Chemist | ICM-Chemist-Pro | ICM-VLS

To set formal charge:

• Read in a chemical spreadsheet File/Open SDF
• Chemistry/Set Formal Charges
• Enter the name of the chemical spreadsheet (table).
• Choose the option to either make Charge, Make Neutral, or Charge according to ICM pKa Model
• Select the groups you want to charge or neutralize.
• The charges will automatically be added to your table.

The method for pKa prediction is unpublished/proprietary. It is a machine learning (PLS) model based on contributions of various molecular graph fragments to atomic pKa, trained on a carefully curated set of experimental pKa values.