Calculate Murcko Scaffold of compounds.

murcko_scaffold(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 name and murcko scaffold

Examples

murcko_scaffold(
  compounds(
    c(
      "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C",
      "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5"
    ),
    descriptor = "smiles"
  )
)
#> # A tibble: 2 x 2
#>   name  scaffold                                               
#>   <chr> <chr>                                                  
#> 1 0     c1ccccc1                                               
#> 2 1     O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CCNCC2)cc1