OEGetBemisMurckoΒΆ

OESystem::OEIterBase<OEChem::OEAtomBondSet> *
   OEGetBemisMurcko(const OEChem::OEMolBase &mol,
                    unsigned perceivetype=OERegionType::All)

The OEGetBemisMurcko function partitions the given molecule into ring, linker and side chain fragments as defined in [Bemis-1996] . It returns an iterator over OEAtomBondSet objects where each OEAtomBondSet container stores the atoms and the bonds of an identified region. Each OEAtomBondSet returned is tagged with a role that identifies which group the set identifies.

See also