pc_prop: Retrieve compound properties from a pubchem CID

Description

Retrieve compound information from pubchem CID, see https://pubchem.ncbi.nlm.nih.gov/

Usage

pc_prop(cid, properties = NULL, verbose = TRUE, ...)

Arguments

cid

character; Pubchem ID (CID).

properties

character vector; properties to retrieve, e.g. c("MolecularFormula", "MolecularWeight"). If NULL (default) all available properties are retrieved. See https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html#_Toc409516770 for a list of all available properties.

verbose

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

...

currently not used.

Value

a data.frame

References

Wang, Y., J. Xiao, T. O. Suzek, et al. 2009 PubChem: A Public Information System for Analyzing Bioactivities of Small Molecules. Nucleic Acids Research 37: 623<U+2013>633.

Kim, Sunghwan, Paul A. Thiessen, Evan E. Bolton, et al. 2016 PubChem Substance and Compound Databases. Nucleic Acids Research 44(D1): D1202<U+2013>D1213.

Kim, S., Thiessen, P. A., Bolton, E. E., & Bryant, S. H. (2015). PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem. Nucleic acids research, gkv396.

Eduard Sz<U+00F6>cs, Tam<U+00E1>s Stirling, Eric R. Scott, Andreas Scharm<U+00FC>ller, Ralf B. Sch<U+00E4>fer (2020). webchem: An R Package to Retrieve Chemical Information from the Web. Journal of Statistical Software, 93(13). <doi:10.18637/jss.v093.i13>.

Examples

Run this code

# NOT RUN {
# might fail if API is not available
pc_prop(5564)

###
# multiple CIDS
comp <- c("Triclosan", "Aspirin")
cids <- get_cid(comp)
pc_prop(cids$cid, properties = c("MolecularFormula", "MolecularWeight",
"CanonicalSMILES"))
# }