Convert compound descriptors

Source: R/properties.R

Convert compound descriptors

convert_compound_descriptor(
  x,
  target_descriptor = c("smiles", "inchi", "smarts", "inchi_key"),
  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().
target_descriptor

The chemical descriptor targeted for conversion.
url

URL to the lspcheminf python server

Value

A tibble with three columns, containing query compound names, query compound descriptor and target descriptor

Examples

convert_compound_descriptor(
  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)"
  ),
  target_descriptor = "smiles"
)

#> # A tibble: 2 x 3
#>   compounds                                          identifier names     
#>   <chr>                                              <chr>      <chr>     
#> 1 C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 smiles     tofacitnib
#> 2 CC(=O)Oc1ccccc1C(=O)O                              smiles     aspirin