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 SetUseGPU and SetSampleHydrogens are set to True has been fixed by disabling SetUseGPU in these cases.
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.