org.openscience.cdk.formula

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:

master

Belongs to CDK module:

formula

Constructor Summary

Constructors

Constructor and Description
IsotopePatternSimilarity() Constructor for the IsotopePatternSimilarity object.

Method Summary

Methods

Modifier and Type	Method and Description
double	compare(IsotopePattern isoto1, IsotopePattern isoto2) Compare the IMolecularFormula with a isotope abundance pattern.
double	getTolerance() Get the tolerance of the mass accuracy.
void	seTolerance(double tolerance) Set the tolerance of the mass accuracy.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

IsotopePatternSimilarity

public IsotopePatternSimilarity()

Constructor for the IsotopePatternSimilarity object.

Method Detail

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