MolProp TK 2.2.0

Minor bug fixes

  • OEFilter.SetTable no longer takes two arguments. The boolean denoting ownership of the oeostream was removed. Setting the ownership argument to true causes a race condition with the garbage collector and therefore crashes.
  • Based on new, more reliable pKa data, the “malonic” keyword was refined to identify malonic acid specifically (pKa 2.9, 5.7) rather than generic di-carbonyl carbon acids, which typically have pKa values in the 8.9-11.5 range. This improves the reliability of the “acid” pattern as well, which is dependent on the “malonic” keyword.

Documentation changes

  • Lipinski H-Bond donor is now properly described in the documentation. The implementation was already correct.