classyfireR

R Interface to the ClassyFire REST API

Installation & Usage

classyfireR can be installed from CRAN using;

install.packages('classyfireR')

Or the latest development version can be installed form GitHub using the remotes package

remotes::install_github('aberHRML/classyfireR')

• Get Classification
• Acknowledgements

Get Classification

For retrieval of classifications already available; a InChI Key is supplied to the get_classification function.

library(classyfireR)

> inchi_keys <- c('BRMWTNUJHUMWMS-LURJTMIESA-N', 'MDHYEMXUFSJLGV-UHFFFAOYSA-N')

> classification_result <- get_classification(inchi_keys[1])

✔ BRMWTNUJHUMWMS-LURJTMIESA-N

> classification_result

── ClassyFire Object ────────────────────────────────────────────────────────────────────────── classyfireR v0.3.0
Object Size: 18.2 Kb 
 
Info: 
● InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N
	 
● [H][C@](N)(CC1=CN(C)C=N1)C(O)=O
	 
● Classification Version: 2.1
	 
kingdom : Organic compounds
└─superclass : Organic acids and derivatives
  └─class : Carboxylic acids and derivatives
    └─subclass : Amino acids, peptides, and analogues
      └─level 5 : Amino acids and derivatives
        └─level 6 : Alpha amino acids and derivatives
          └─level 7 : Histidine and derivatives

Acknowledgements

If you use classyfireR you should cite the ClassyFire publication

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