this.getMoleculeSet().getMolecule(theMoleculeIndex).setProperty(this.KEY_VALUE_OF_OUTLIER_MOLECULE, thePropertyValue);
}
private Nmr1dUnitList __getPeakListInMoleculeContainFunctionalGroup(int theMoleculeIndex, String theFunctionalGroup) {
Nmr1dUnitList thePeakList = new Nmr1dUnitList();
List<Integer> theFunctionalGroupIndexListInMolecule = this.__getFunctionalGroupIndexListInMolecule(theMoleculeIndex, theFunctionalGroup);
for (Integer theFunctionalGroupIndex : theFunctionalGroupIndexListInMolecule) {
Nmr1dUnitList thePeakListInMoleculeContainFunctionalGroup = this.getHydrogenChemicalShiftDataInMoleculeSet().get(theMoleculeIndex)
.getPeakListUsingAnnotatedAtomNumber(theFunctionalGroupIndex);
if (!thePeakListInMoleculeContainFunctionalGroup.isEmpty()) {
thePeakList.addAllPeaks(thePeakListInMoleculeContainFunctionalGroup);
}
}
return thePeakList;