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
.