webchem: cs_convert – R documentation

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cs_convert

Convert identifiers using ChemSpider

Description

Submit one or more identifiers (CSID, SMILES, InChI, InChIKey or Mol) and return one or more identifiers in another format (CSID, SMILES, InChI, InChIKey or Mol).

Usage

cs_convert(query, from, to, verbose = TRUE, apikey = NULL)

Arguments

`query`	character; query ID.
`from`	character; type of query ID.
`to`	character; type to convert to.
`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

Not all conversions are supported. Allowed conversions:

CSID <-> InChI
CSID <-> InChIKey
CSID <-> SMILES
CSID -> Mol file
InChI <-> InChIKey
InChI <-> SMILES
InChI -> Mol file
InChIKey <-> Mol file

Value

Returns a vector containing the converted identifier(s).

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

https://developer.rsc.org/compounds-v1/apis

Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer (2020). webchem: An R Package to Retrieve Chemical Information from the Web. Journal of Statistical Software, 93(13). doi: 10.18637/jss.v093.i13.

Examples

## Not run: 
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
  from = "inchikey", to = "csid"
)
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
  from = "inchikey", to = "inchi"
)
cs_convert("BQJCRHHNABKAKU-KBQPJGBKSA-N",
  from = "inchikey", to = "mol"
)
cs_convert(160, from = "csid", to = "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