We have experienced several times, that pKa-Values differ a lot depending on the settingof some options (e.g. "Take major tautomeric form"). The values differ significantly even in parts of the molecule not affected by tautomerism. Furthermore, we have experienced significant differences between calculated pKa's in different versions of the plugins (specifically between 22.214.171.124 and 5.3.5 which we currently use).
- Is there additional documentation available describing the algorithm used to calculate pKa's?
- Is there additional documentation available explaining the effect of the various settings?
- Is there additional documentation avialable explaining the changes in the algorithm between versions, specifically between the ones mentioned above?
Thank you very much for your help!