OECountMolComplexSitesΒΆ

unsigned OECountMolComplexSites(const OEChem::OEMolBase &mol,
                                const OESplitMolComplexOptions &opt
                                                  =OESplitMolComplexOptions())

Returns the number of binding sites identified in the specified OEMolBase by identifying any ligands and then counting the number of binding sites they define. The optional OESplitMolComplexOptions class can be used to control this process.

unsigned OECountMolComplexSites(const std::vector<OEChem::OEAtomBondSet> &frags)

Returns the number of binding sites as above, but in this case based on the OEAtomBondSet vector produced by the OEGetMolComplexFragments function.

See also