Class IsotopePatternSimilarity

java.lang.Object
org.openscience.cdk.formula.IsotopePatternSimilarity

public class IsotopePatternSimilarity extends Object
This class gives a score hit of similarity between two different isotope abundance pattern.
Author:
Miguel Rojas Cherto
Source code:
main
Belongs to CDK module:
formula
  • Constructor Details

    • IsotopePatternSimilarity

      public IsotopePatternSimilarity()
      Constructor for the IsotopePatternSimilarity object.
  • Method Details

    • seTolerance

      public void seTolerance(double tolerance)
      Set the tolerance of the mass accuracy.
      Parameters:
      tolerance - The tolerance value
    • getTolerance

      public double getTolerance()
      Get the tolerance of the mass accuracy.
      Returns:
      The tolerance value
    • compare

      public double compare(IsotopePattern isoto1, IsotopePattern isoto2)
      Compare the IMolecularFormula with a isotope abundance pattern.
      Parameters:
      isoto1 - The Isotope pattern reference (predicted)
      isoto2 - The Isotope pattern reference (detected)
      Returns:
      The hit score of similarity