Package org.openscience.cdk.formula
Class IsotopePatternSimilarity
java.lang.Object
org.openscience.cdk.formula.IsotopePatternSimilarity
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
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the IsotopePatternSimilarity object. -
Method Summary
Modifier and TypeMethodDescriptiondouble
compare
(IsotopePattern isoto1, IsotopePattern isoto2) Compare the IMolecularFormula with a isotope abundance pattern.double
Get the tolerance of the mass accuracy.void
seTolerance
(double tolerance) Set the tolerance of the mass accuracy.
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Constructor Details
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IsotopePatternSimilarity
public IsotopePatternSimilarity()Constructor for the IsotopePatternSimilarity object.
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Method Details
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seTolerance
public void seTolerance(double tolerance) Set the tolerance of the mass accuracy.- Parameters:
tolerance
- The tolerance value
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getTolerance
public double getTolerance()Get the tolerance of the mass accuracy.- Returns:
- The tolerance value
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compare
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
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