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

Value

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

Author(s)

Eduard Szoecs, eduardszoecs@gmail.com

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<c3><a2><c2><80><c2><93>2648.

Examples

# 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)

Results