cts_compinfo {webchem}

Get record details from Chemical Translation Service (CTS)

Description

Get record details from CTS, see http://cts.fiehnlab.ucdavis.edu/

Usage

cts_compinfo(
  query,
  from = "inchikey",
  verbose = getOption("verbose"),
  inchikey
)

Arguments

query

character; InChIkey.

from

character; currently only accepts "inchikey".

verbose

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

inchikey

deprecated

Value

a list of lists (for each supplied inchikey): a list of 7. inchikey, inchicode, molweight, exactmass, formula, synonyms and externalIds

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.

Examples

## Not run: 
# might fail if API is not available
out <- cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-N")
# = Triclosan
str(out)
out[[1]][1:5]

### multiple inputs
inchikeys <- c("XEFQLINVKFYRCS-UHFFFAOYSA-N","BSYNRYMUTXBXSQ-UHFFFAOYSA-N" )
out2 <- cts_compinfo(inchikeys)
str(out2)
# a list of two
# extract molecular weight
sapply(out2, function(y) y$molweight)

## End(Not run)