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cactusapi

R-CMD-check Lifecycle: experimental Codecov test coverage

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.