OESystem::OEIterBase<OEChem::OEAtomBondSet>* OEGetRingLinkerSideChainFragments( const OEChem::OEMolBase& mol, const OEBemisMurckoOptions& options = OEBemisMurckoOptions());
The following function is deprecated. Please use the more generic function above.
OESystem::OEIterBase<OEChem::OEAtomBondSet>* OEGetRingLinkerSideChainFragments( const OEChem::OEMolBase& mol, unsigned perceiveType)
OEBemisMurckoOptions class can be used to
specify both the
OERegionType and also add additional
functional groups to fragments. The perceiveType parameter only allows modification
OERegionType of the fragments returned.
It returns an iterator over
OEAtomBondSet objects where
OEAtomBondSet container stores the atoms and the bonds
of an identified fragment.
See example in Figure: Example of fragments returned by the
where each fragment returned by the
function is highlighted with a different color.
The perceived regions are based upon the heavy atoms in the molecule. If the molecule contains explicit hydrogen atoms, those explicit hydrogens will be returned in the same perception set(s) as their alpha heavy atom neighbor. If the perception set(s) returned are used to subset or fragment the molecule, a mixture of implicit and explicit hydrogens may result, so care should be taken to normalize the structure for subsequent use.
Definitions from [Bemis-1996]:
- ring systems
Cycles within the graph representation of molecules and cycles sharing an edge (a connection between two atoms or a bond).
- linker atoms
Atoms that are on the direct path connecting two ring systems are defined as linker atoms.
- side chain atoms
Any nonring, nonlinker atoms are defined as side chain atoms.
The molecule argument is
const, so this function requires that the
OEFindRingAtomsAndBonds perception activity has been
performed prior to calling this function.