cactusapi

A ZeroPM R package

The goal of the cactusapi package is to provide a minimal and lightweight interface to the CACTUS Chemical Identifier Resolver API services.

The dependency of cactusapi is kept at a bare minimum: curl for handling the API requests.

cactusapi takes a single input and resolves it to either StdInChi, InChI, StdInChIKey, InChIKey, SMILES, Names, or IUPAC_Name.

Installation

You can install the development version of cccapi from GitHub with:

# install.packages("devtools")
remotes::install_github("ZeroPM-H2020/cactusapi")

Example

This is a basic example which shows you how to get the (standard) InChI representation of caffeine:

library(cactusapi)

get_representation(
  structure_identifier = "caffeine", 
  representation = "StdInChI"
)
#> [1] "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3"

Acknowledgement

This R package was developed by the EnviData initiative at the Norwegian Geotechnical Institute (NGI) as part of the project ZeroPM: Zero pollution of Persistent, Mobile substances. This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101036756.

---

If you find this package useful and can afford it, please consider making a donation to a humanitarian non-profit organization, such as Sea-Watch. Thank you.