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 ; }
method to get all molecule properties for one HELM2Notation