OEGetBemisMurcko¶

OESystem::OEIterBase<OEChem::OEAtomBondSet> *
   OEGetBemisMurcko(const OEChem::OEMolBase &mol,
                    const OEBemisMurckoOptions& options=OEBemisMurckoOptions());

Warning

The following function is deprecated. Please use the more generic function above.

OESystem::OEIterBase<OEChem::OEAtomBondSet> *
   OEGetBemisMurcko(OEChem::OEMolBase &mol, unsigned perceivetype);

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.

The OEBemisMurckoOptions class can be used to specify both the OERegionType and also add additional functional groups to fragments. The perceiveType parameter only allows modification of the OERegionType of the fragments returned.