Find canonical compound representation

canonicalize_compound(query, standardize = TRUE, url = "http://127.0.0.1:8000")

Arguments

query	A character vector of compounds as InChI strings. Can optionally be named.
standardize	Standardize input molecule before canonicalization. See https://molvs.readthedocs.io/en/latest/guide/standardize.html
url	URL to the lspcheminf python server

Value

A tibble with two columns, containing query compound names and their canonicalized InChI.

Examples

canonicalize_compound(
  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",
    "aspirin" = "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)"
  )
)
#> # A tibble: 2 x 2
#>   compound   inchi                                                              
#>   <chr>      <chr>                                                              
#> 1 aspirin    InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5,10H,1H2,(H,1…
#> 2 tofacitnib InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-…