OMEGA 4.1.2

Fall 2021

  • Minor internal improvements have been made.

Omega TK 4.1.2

Fall 2021

Minor bug fixes

  • An issue with overwriting partial charges of atoms in input molecules has been fixed.

  • The Generating Stereoisomers example has been modified to use OEFlipperOptions.

  • An issue running OEOmega when both OETorDriveOptions.SetUseGPU and OEMolBuilderOptions.SetSampleHydrogens are set to True has been fixed by disabling OETorDriveOptions.SetUseGPU in these cases.

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.