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
.