Package org.openscience.cdk.formula
Class IsotopePatternSimilarity
- java.lang.Object
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- org.openscience.cdk.formula.IsotopePatternSimilarity
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Constructor Summary
Constructors Constructor Description IsotopePatternSimilarity()
Constructor for the IsotopePatternSimilarity object.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method 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.
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Method Detail
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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
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
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