private static double calculateExactMass ( List < AbstractMolecule > molecules ) throws CTKException , ChemistryException , BuilderMoleculeException { Double result = 0.0 ; for ( AbstractMolecule molecule : molecules ) { molecule = BuilderMolecule . mergeRgroups ( molecule ) ; result += Chemistry . getInstance ( ) . getManipulator ( ) . getMoleculeInfo ( molecule ) . getExactMass ( ) ; } return result ; }
intern method to calculate the exact mass for a list of molecules