Package org.openscience.cdk.tools.manipulator

Class MolecularFormulaRangeManipulator

java.lang.Object
org.openscience.cdk.tools.manipulator.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 Details

    • MolecularFormulaRangeManipulator

      public MolecularFormulaRangeManipulator()

  • Method Details

    • 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