MolProp TK 2.2.0¶
Minor bug fixes¶
OEFilter.SetTableno 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.
Lipinski H-Bond donor is now properly described in the documentation. The implementation was already correct.