PRELIMINARY-IMAGE This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEMakeSubSearchTargetScreen(OESubSearchScreen &screen, OEMolBase &mol,
                                 const OESubSearchScreenTypeBase *stype)
bool OEMakeSubSearchTargetScreen(OESubSearchScreen &screen, OEMolBase &mol,
                                 const unsigned stype=OESubSearchScreenType::Default)

Generates a substructure search screen of a molecule with the given type.

The OESubSearchScreen object that is generated.
The molecule of which properties are encoded into the generated screen.
The type of the screen (either from the OESubSearchScreenType namespace or an internal screen type, OESubSearchScreenTypeBase).

The OEMakeSubSearchTargetScreen function also prepares the molecule for the substructure search by doing the following.

  • suppresses explicit hydrogens
  • perceives the atom and bond properties of the molecule that are necessary to successfully execute the substructure search (see also the OEPrepareSearch function)

The OEMakeSubSearchTargetScreen function returns true if the screen was successfully generated and false otherwise.

See also