getClassyFire: getClassyFire

In sneumann/RAMClustR: RAMClust: a novel feature clustering method enables spectral-matching based annotation for metabolomics data

Description

use classyfire web API to look up full ClassyFire heirarchy for each inchikey

Usage

getClassyFire(ramclustObj = RC, get.all = TRUE, max.wait = 30)

Arguments

ramclustObj	ramclustR object to ClassyFy
get.all	logical; if TRUE, when inchikey classyfire lookup fails, submits for classyfication. Can be slow. max.wait (below) sets max time to spend on each compound before moving on. default = FALSE.
max.wait	numeric; maximum time to wait per compound when 'get.all' = TRUE. The

Details

The $inchikey slot is used to look up the

Value

returns a ramclustR object. new dataframe in $classyfire slot with rows equal to number of compounds.

Author(s)

Corey Broeckling

References

Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

sneumann/RAMClustR documentation built on May 30, 2019, 5:05 a.m.