OECreateBroodQuery

Query creation without protein

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

unsigned OECreateBroodQuery(OEBroodQuery &query,
                            const OEChem::OEMolBase &mol,
                            const OEChem::OEMatchBase &selection)
unsigned OECreateBroodQuery(OEBroodQuery &query,
                            const OEChem::OEMCMolBase &mol,
                            const OEChem::OEAtomBondSet &selection)

Creates a BROOD Query. The function returns a status code from OEBroodStatusCode.

query

The OEBroodQuery to be created.

mol

The input molecule from which a query is to be created by replacing a fragment of the molecule.

selection

Criteria for selecting atoms and bonds of the molecule that becomes the fragment to be replaced. The atoms and bonds must collectively become a single fragment.

Query creation with associated protein

unsigned OECreateBroodQuery(OEBroodQuery &query,
                            const OEChem::OEMolBase &mol,
                            const OEChem::OEMatchBase &selection,
                            const OEBio::OEDesignUnit &du,
                            const unsigned proteinMask)
unsigned OECreateBroodQuery(OEBroodQuery &query,
                            const OEChem::OEMCMolBase &mol,
                            const OEChem::OEAtomBondSet &selection,
                            const OEBio::OEDesignUnit &du,
                            const unsigned proteinMask)

Creates a BROOD Query. The function returns a status code from OEBroodStatusCode.

du

The OEDesignUnit corresponding to the protein target.

proteinMask

Mask to be applied with the OEDesignUnit to determine the protein target.