Class MolecularFormulaRangeManipulator


  • public class MolecularFormulaRangeManipulator
    extends Object
    Class with convenience methods that provide methods to manipulate MolecularFormulaRange's.
    Author:
    miguelrojasch
    Source code:
    main
    Belongs to CDK module:
    formula
    Created on:
    2007-11-20
    • Constructor Detail

      • MolecularFormulaRangeManipulator

        public MolecularFormulaRangeManipulator()
    • Method Detail

      • getRange

        public static MolecularFormulaRange getRange​(IMolecularFormulaSet mfSet)
        Extract from a set of MolecularFormula the range of each each element found and put the element and occurrence in a new MolecularFormulaRange.
        Parameters:
        mfSet - The set of molecularFormules to inspect
        Returns:
        A MolecularFormulaRange containing range occurrence of the elements
      • getMaximalFormula

        public static IMolecularFormula getMaximalFormula​(MolecularFormulaRange mfRange,
                                                          IChemObjectBuilder builder)
        Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.
        Parameters:
        mfRange - The MolecularFormulaRange to analyze
        Returns:
        A IMolecularFormula containing the maximal occurrence of each isotope
      • getMinimalFormula

        public static IMolecularFormula getMinimalFormula​(MolecularFormulaRange mfRange,
                                                          IChemObjectBuilder builder)
        Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.
        Parameters:
        mfRange - The MolecularFormulaRange to analyze
        Returns:
        A IMolecularFormula containing the minimal occurrence of each isotope