OEGetFuncGroupFragmentsΒΆ

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

The OEGetFuncGroupFragments function partitions the given molecule into functional groups 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 OEGetFuncGroupFragments function where each fragment returned by the OEGetFuncGroupFragments function is highlighted with a different color.

The OEGetFuncGroupFragments function uses the following heuristics to fragment a molecule:

  • rings are left intact i.e. considered as a unit
  • exo-ring double bonds are not cleaved from adjacent rings
  • hetero atoms next to each other are kept together
  • sp and sp2 atoms next to each other are kept together
  • in order to avoid generating one atom fragments isolated atoms are attached to the smallest neighbor fragment

Note

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

../../_images/OEGetFuncGroupFragments.png

Example of fragments returned by the OEGetFuncGroupFragments function

See also