MolProp TK 2.5.7¶
Fall 2021
New Features¶
A function,
OEFilter.GetMessage
, was added to theOEFilter
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 theOEFilter
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 theOEFilterType.BlockBuster
andOEFilter.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. SeeOEFilterType
.