MolProp TK 2.5.7

Fall 2021

New Features

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

• A combined OEFilterType::BlockBusterPAINS filter was added, which combines filtering criteria for the OEFilterType::BlockBuster and OEFilter::PAINS filters.

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