MolProp TK 2.5.2

New features

• A new OEGetRotatableBondCount function has been added that can calculate either the number of rotatable bonds in the molecule or the molecule flexibility, taking into consideration the flexibility of aliphatic rings.

• New OEConfigureFilterParams and OEConfigureFilterType functions have been added to configure the given interface.

• A new OEGetFilterType function has been added to retrieve the filter type initialized in the given interface.

• New OEFilterParamSetup, OEFilterParamName, and OEFilterType namespaces have been added to provide options for the choice of filter interface parameters, filter parameter names, and filter types, respectively.

Documentation changes

• The following five example programs have been updated to allow switching filter types through the command line option:

  • Basic Filtering for a Molecule File

  • Quiet Filtering

  • Molecular Property Table

  • Specific Molecular Properties

  • Attach Molecular Properties as SD Data