webchem (version 0.0.3.1)

cts_compinfo: Get record details from Chemical Translation Service (CTS)

Description

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

Usage

cts_compinfo(inchikey, verbose = TRUE, ...)

Arguments

inchikey

character; InChIkey.

verbose

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

...

currently not used.

Value

• a list of 7. inchikey, inchicode, molweight, exactmass, formula, synonyms and externalIds

Examples

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

### multiple inputs
comp <- c('Triclosan', 'Aspirin')
inchkeys <- sapply(comp, function(x) cir_query(x, 'stdinchikey', first = TRUE))
# ne to strip '#InChIKey='
inchkeys <- gsub('InChIKey=', '', inchkeys)
ll <- lapply(inchkeys, function(x) cts_compinfo(x)[1:5])
do.call(rbind, ll)