compare.isotope.pattern: Compare isotope patterns.

In rcdk: Interface to the 'CDK' Libraries

Compare isotope patterns.

Description

Computes a similarity score between two different isotope abundance patterns.

Usage

compare.isotope.pattern(iso1, iso2, ips = NULL)

Arguments

iso1	The first isotope pattern, which should be a jobjRef corresponding to the IsotopePattern class
iso2	The second isotope pattern, which should be a jobjRef corresponding to the IsotopePattern class
ips	An instance of the IsotopePatternSimilarity class. if NULL one will be constructed automatically

Value

A numeric value between 0 and 1 indicating the similarity between the two patterns

Author(s)

Miguel Rojas Cherto

References

http://cdk.github.io/cdk/2.3/docs/api/org/openscience/cdk/formula/IsotopePatternSimilarity.html

See Also

get.isotope.pattern.similarity

rcdk documentation built on July 9, 2023, 7:27 p.m.