Package org.openscience.cdk.formula

Class IsotopePatternGenerator

java.lang.Object
org.openscience.cdk.formula.IsotopePatternGenerator
public class IsotopePatternGenerator extends Object
Generates all Combinatorial chemical isotopes given a structure.
Author:
Miguel Rojas Cherto
Keywords:
isotope pattern
Created on:
2007-11-20

  • Constructor Details

    • IsotopePatternGenerator

      public IsotopePatternGenerator()
      Constructor for the IsotopeGenerator. The minimum abundance is set to 0.1 (10% abundance) by default.

    • IsotopePatternGenerator

      public IsotopePatternGenerator(double minIntensity)
      Constructor for the IsotopeGenerator.
      Parameters:
      minIntensity - Minimal intensity of the isotopes to be added in the combinatorial search (scale 0.0 to 1.0)

  • Method Details

    • setMinIntensity

      public IsotopePatternGenerator setMinIntensity(double minIntensity)
      Set the minimum (normalised) intensity to generate.
      Parameters:
      minIntensity - the minimum intensity
      Returns:
      self for method chaining

    • setMinResolution

      public IsotopePatternGenerator setMinResolution(double resolution)
      Set the minimum resolution at which peaks within this mass difference should be considered equivalent.
      Parameters:
      resolution - the minimum resolution
      Returns:
      self for method chaining

    • setStoreFormulas

      public IsotopePatternGenerator setStoreFormulas(boolean storeFormula)
      When generating the isotope containers store the MF for each IsotopeContainer.
      Parameters:
      storeFormula - formulas should be stored
      Returns:
      self for method chaining

    • getIsotopes

      public IsotopePattern getIsotopes(IMolecularFormula molFor)
      Get all combinatorial chemical isotopes given a structure.
      Parameters:
      molFor - The IMolecularFormula to start
      Returns:
      A IsotopePattern object containing the different combinations