OECountMolComplexSites

OECountMolComplexSites(mol: Union[OEGraphMol,OEMol,OEQMol],
                       opt: OESplitMolComplexOptions = OESplitMolComplexOptions()) -> int

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.

OECountMolComplexSites(frags: OEAtomBondSetVector) -> int

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

See also

• Splitting Macromolecular Complexes section

• OEGetMolComplexFragments function

• OESplitMolComplexOptions class

• OESplitMolComplex function

• OEGetMolComplexComponents function