OEGetRingChainFragmentsΒΆ

OESystem::OEIterBase<OEChem::OEAtomBondSet> *
  OEGetRingChainFragments(const OEChem::OEMolBase &mol)

The OEGetRingChainFragments function partitions the given molecule into ring and chain fragments and returns an iterator over OEAtomBondSet objects. Each OEAtomBondSet container stores the atoms and the bonds of an identified fragment. See example in Figure: Example of fragments returned by the OEGetRingChainFragments function where each fragment returned by the OEGetRingChainFragments 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.

Note

The molecule argument is const, so this function requires that the OEFindRingAtomsAndBonds perception activity has been performed prior to calling this function.

../../_images/OEGetRingChainFragments.png

Example of fragments returned by the OEGetRingChainFragments function

See also