cts_convert: Convert Ids using Chemical Translation Service (CTS)

In ropensci/webchem: Chemical Information from the Web

Convert Ids using Chemical Translation Service (CTS)

Description

Convert Ids using Chemical Translation Service (CTS), see http://cts.fiehnlab.ucdavis.edu/

Usage

cts_convert(
  query,
  from,
  to,
  match = c("all", "first", "ask", "na"),
  verbose = getOption("verbose"),
  choices = NULL,
  ...
)

Arguments

query	character; query ID.
from	character; type of query ID, e.g. 'Chemical Name' , 'InChIKey', 'PubChem CID', 'ChemSpider', 'CAS'.
to	character; type to convert to.
match	character; How should multiple hits be handled? "all" returns all matches, "first" returns only the first result, "ask" enters an interactive mode and the user is asked for input, "na" returns NA if multiple hits are found.
verbose	logical; should a verbose output be printed on the console?
choices	deprecated. Use the match argument instead.
...	currently not used.

Details

See also http://cts.fiehnlab.ucdavis.edu/ for possible values of from and to.

Value

a list of character vectors or if choices is used, then a single named vector.

References

Wohlgemuth, G., P. K. Haldiya, E. Willighagen, T. Kind, and O. Fiehn 2010The Chemical Translation Service – a Web-Based Tool to Improve Standardization of Metabolomic Reports. Bioinformatics 26(20): 2647–2648.

See Also

cts_from for possible values in the 'from' argument and cts_to for possible values in the 'to' argument.

Examples

## Not run: 
# might fail if API is not available
cts_convert("XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchikey", "Chemical Name")

### multiple inputs
keys <- c("XEFQLINVKFYRCS-UHFFFAOYSA-N", "VLKZOEOYAKHREP-UHFFFAOYSA-N")
cts_convert(keys, "inchikey", "cas")

## End(Not run)

ropensci/webchem documentation built on Feb. 23, 2024, 6:28 p.m.