Calculate maximum common substructure (MCS) of compounds.

maximum_common_substructure(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 character containing the common substructure of the query compounds.

Examples

maximum_common_substructure(
  compounds(
    c(
      "O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C",
      "CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC",
      "c1(C=O)cc(OC)c(O)cc1"
    ),
    descriptor = "smiles"
  )
)
#> [1] "COC1:C:C(C):C:C:C:1O"