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Convert identifiers using ChemSpider

Source: R/chemspider.R
cs_convert.Rd

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 = getOption("verbose"), 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.

Value

Returns a vector containing the converted identifier(s).

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

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/docs/compounds-v1-trial/1/overview

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

if (FALSE) { # \dontrun{
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")
} # }