webchem (version 0.4.0)

cs_prop: Get predicted chemical properties from ChemSpider

Description

Get predicted (ACD/Labs and EPISuite) chemical properties from ChemSpider, see https://www.chemspider.com/

Usage

cs_prop(csid, verbose = TRUE, ...)

Arguments

csid

character, ChemSpider ID.

verbose

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

...

currently not used.

Value

A list of lists with of three: acd (data.frame), epi (data.frame) and source_url.

See Also

get_csid to retrieve ChemSpider IDs, cs_compinfo for extended compound information.

Examples

# NOT RUN {
out <- cs_prop(5363)
out[[1]]$epi

out2 <- cs_prop(c(5363, 2157))
# extract Log Octanol-Water Partition Coef from EPI
sapply(out2, function(y){
  y$epi$value_pred[y$epi$prop == 'Log Octanol-Water Partition Coef']
})
# }