rcdk: get.isotope.pattern.similarity – R documentation

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get.isotope.pattern.similarity

Construct an isotope pattern similarity calculator.

Description

A method that returns an instance of the CDK IsotopePatternSimilarity class which can be used to compute similarity scores between pairs of isotope abundance patterns.

Usage

get.isotope.pattern.similarity(tol = NULL)

Arguments

tol

The tolerance

Value

A jobjRef corresponding to an instance of IsotopePatternSimilarity

Author(s)

Miguel Rojas Cherto

References

http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html