Package org.bmdrc.nmr

Examples of org.bmdrc.nmr.Nmr1dUnitList


        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;
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