Package org.openscience.cdk

Examples of org.openscience.cdk.MoleculeSet

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    public final static String MOLECULAR_FORMULA_PROPERTY_NAME = "Molecular_Formula";
    public final static String EXACT_MASS_PROPERTY_NAME = "exact mass";

    public MolecularPropertyCalculator(IMoleculeSet inputMoleculeSet) throws CDKException {
        this.setMoleculeSet(inputMoleculeSet);
        this.setFailedMoleculeSet(new MoleculeSet());
        this.__addHydrogens();
        this.__setMF();
    }
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        return itsFailedMoleculeSet;
    }

    private void __addFailedMoleculeSet(IMolecule theFailedMolecule) {
        if (this.getFailedMoleculeSet() == null) {
            this.setFailedMoleculeSet(new MoleculeSet());
            this.setFailedMoleculeSet().addMolecule(theFailedMolecule);
        } else {
            this.setFailedMoleculeSet().addMolecule(theFailedMolecule);
        }
    }
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Related Classes of org.openscience.cdk.MoleculeSet

  • modify_file.MassMatcher
  • modify_file.ModifyClass
  • modify_file.MolecularPropertyCalculator
  • modify_file.MoleculeSetFilter
  • org.bmdrc.chemistry.tool.HoseCodeGenerator
  • org.bmdrc.chemistry.tool.MoleculeModifier
  • org.bmdrc.chemistry.tool.MpeoeAndCdeapCalculator
  • org.bmdrc.mass.tool.PeakMatcher
  • org.bmdrc.nmr.tool.CorrelationTableManipulator
  • org.bmdrc.nmr.tool.DBSearcher
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