webchem is a R package to retrieve chemical information from the web. This package interacts with a suite of web APIs to retrieve chemical information.
The functions in the package that hit a specific API have a prefix and suffix separated by an underscore (
prefix_suffix()). They follow the format of
source_functionality, with the exception of functions that retrieve database identifiers which follow the format of
cs_compinfo uses ChemSpider to retrieve compound informations and
get_csid() retrieves ChemSpider IDs.
At least some of the data in the following sources is accesible through
webchem functions. To learn more about what is available, browse the documentation here.
- BCPC Compendium of Pesticide Common Names (formerly Alan Wood’s Compendium of Pesticide Common Names)
- Chemical Identifier Resolver (CIR)
- Chemical Translation Service (CTS)
- ChemSpider (requires an API token)
- NIST (currently gas chromatography retention indices only)
- U.S. EPA Substance Registry Service (SRS)
Some ChemSpider functions require an API key. Please register at RSC (https://developer.rsc.org/) to retrieve an API key.
webchem has been used or cited in literature here.
If you use
webchem in a publication, please cite our paper:
- Szöcs E, Stirling T, Scott ER, et al (2020) webchem: An R Package to Retrieve Chemical Information from the Web. J Stat Soft 93:. https://doi.org/10.18637/jss.v093.i13
Without the fantastic web services
webchem wouldn’t be here. Therefore, kudos to the web service providers and developers! Please remember to acknowledge these data resources in your work using
Check out our contribution guide here.