Become an expert in R — Interactive courses, Cheat Sheets, certificates and more!
Get Started for Free

cs_compinfo

Retrieve record details by ChemSpider ID

Description

Submit a ChemSpider ID (CSID) and the fields you are interested in, and retrieve the record details for your query.

Usage

cs_compinfo(csid, fields, verbose = TRUE, apikey = NULL)

Arguments

csid

numeric; can be obtained using get_csid
fields

character; see details.
verbose

logical; should a verbose output be printed on the console?
apikey

character; your API key. If NULL (default), cs_check_key() will look for it in .Renviron or .Rprofile.

Details

Valid values for fields are "SMILES", "Formula", "InChI", "InChIKey", "StdInChI", "StdInChIKey", "AverageMass", "MolecularWeight", "MonoisotopicMass", "NominalMass", "CommonName", "ReferenceCount", "DataSourceCount", "PubMedCount", "RSCCount", "Mol2D", "Mol3D". You can specify any number of fields.

Value

Returns a data frame.

Note

An API key is needed. Register at https://developer.rsc.org/ for an API key. Please respect the Terms & Conditions. The Terms & Conditions can be found at https://developer.rsc.org/terms.

References

Examples

## Not run: 
cs_compinfo(171, c("SMILES", "CommonName"))
cs_compinfo(171:182, "SMILES")

## End(Not run)
webchem

Chemical Information from the Web

v1.1.1
MIT + file LICENSE
Authors
Eduard Szöcs [aut], Robert Allaway [ctb], Daniel Muench [ctb], Johannes Ranke [ctb], Andreas Scharmüller [ctb], Eric R Scott [ctb], Jan Stanstrup [ctb], João Vitor F Cavalcante [ctb], Gordon Getzinger [ctb], Tamás Stirling [ctb, cre]
Initial release
2021-02-07

We don't support your browser anymore

Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.