Find identical compounds

Source: R/similarity.R

Establish identity between compounds using both morgan and topological fingerprints and molecular weight.

compound_identity(query, target = NULL, url = "http://127.0.0.1:8000")

Arguments

query

A character vector of compounds, optionally named. Assumed to be InChI. Specify descriptor explicitly using compounds(). All identities between the query and the target compounds are calculated.
target

A character vector of compounds like query. If not given, the identities of all pairwise combinations between query compounds are calculated.
url

URL to the lspcheminf python server

Details

Requires chemfp installed on the python server.

Examples

compound_identity(
  c("resveratrol" = "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+"),
  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)",
    "resveratrol2" = "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+"
  )
)

#> # A tibble: 1 x 2
#>   query       target      
#>   <chr>       <chr>       
#> 1 resveratrol resveratrol2