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
if (FALSE) {
# 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)
}