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
OEGetMolComplexFragments
functionOESplitMolComplexOptions
classOESplitMolComplex
functionOEGetMolComplexComponents
function