MolProp TK 2.5.7

Fall 2021

New Features

  • A method, GetMessage, was added to the OEFilter class to be able to retrieve information on whether the filter passed a molecule, or why it failed a specific molecule.

  • A method, SetErrorLevel, was added to the OEFilter class to add explicit control of warnings output by the filter class and the filter application.

  • A BlockBusterPAINS filter was added in the OEFilterType namespace, which combines filtering criteria for the BlockBuster and PAINS filters .

  • Excess warning output that was causing large log files is now suppressed by default, and can be switched on using the new SetErrorLevel method. See OEFilterType.