Check if compound is organic

Source: R/properties.R

This is true if it contains at least one carbon.

is_organic(x, url = "http://127.0.0.1:8000")

Arguments

x

A character vector of compounds, optionally named. Assumed to be InChI. Specify descriptor explicitly or attach pre-computed fingerprints using compounds().
url

URL to the lspcheminf python server

Value

A tibble with two columns, containing compound identifier and a boolean flag if they are organic.

Examples

is_organic(
  c(
    "tofacitnib" = "InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1",
    "nitrous oxide" = "InChI=1S/N2O/c1-2-3"
  )
)

#> # A tibble: 2 x 2
#>   compound      is_organic
#>   <chr>         <lgl>     
#> 1 nitrous oxide FALSE     
#> 2 tofacitnib    TRUE