Calculate chemical fingerprints

Source: R/similarity.R

Fingerprints are returned as hex encoded strings.

calculate_fingerprints(
  query,
  fingerprint_type = c("morgan", "topological"),
  fingerprint_args = NULL,
  url = "http://127.0.0.1:8000"
)

Arguments

query

A character vector of query compounds, optionally named. Assumed to be InChI. Specify descriptor explicitly using compounds().
fingerprint_type

Calculate morgan or topological fingerprints.
fingerprint_args

Optional list of additional arguments to the RDKit fingerprinting function.
url

URL to the lspcheminf python server

Value

A tibble with two columns, containing names of query and fingerprints.

Examples

calculate_fingerprints(
  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
#>   fingerprints                                                         names    
#>   <chr>                                                                <chr>    
#> 1 0000000000000800000181000000000000000000000000000000000000000000080… tofacitn…
#> 2 0000000000000000000000000000000000000000000000000000000000000000000… aspirin