public static MoleculeProperty getMoleculeProperties(HELM2Notation helm2notation) throws BuilderMoleculeException, CTKException, ExtinctionCoefficientException, ChemistryException {
    MoleculeProperty result = new MoleculeProperty();
    /* First build HELM molecule */
    List<AbstractMolecule> molecules = buildMolecule(helm2notation);
    /* calculate molecular formula */
    result.setMolecularFormula(calculateMolecularFormula(molecules));
    /* calculate molecular weight */
    result.setMolecularWeight(calculateMolecularWeight(molecules));
    /* calculate exact mass */
    result.setExactMass(calculateExactMass(molecules));
    /* add Extinction Coefficient calculation to it */
    result.setExtinctionCoefficient(ExtinctionCoefficient.getInstance().calculate(helm2notation));

    return result;
  }
public static MoleculeProperty getMoleculeProperties ( HELM2Notation helm2notation ) throws BuilderMoleculeException , CTKException , ExtinctionCoefficientException , ChemistryException { MoleculeProperty result = new MoleculeProperty ( ) ; List < AbstractMolecule > molecules = buildMolecule ( helm2notation ) ; result . setMolecularFormula ( calculateMolecularFormula ( molecules ) ) ; result . setMolecularWeight ( calculateMolecularWeight ( molecules ) ) ; result . setExactMass ( calculateExactMass ( molecules ) ) ; result . setExtinctionCoefficient ( ExtinctionCoefficient . getInstance ( ) . calculate ( helm2notation ) ) ; return result ; }
method to get all molecule properties for one HELM2Notation

@param helm2notation given HELM2 object
@return List of molecule properties: molecular formula, molecular weight,
exact mass, extinction coefficient
@throws BuilderMoleculeException if helm molecule can not be built
@throws CTKException general ChemToolKit exception passed to HELMToolKit
@throws ExtinctionCoefficientException if the extinction coefficient can not be calculated
@throws ChemistryException if the Chemistry Engine can not be initialized