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