Draw grid of compound structures.

draw_compound_grid(
  x,
  file,
  common_core = NULL,
  draw_args = NULL,
  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()`.
file	Path to output file where svg of compounds will be saved.
common_core	Optionally, a single common core structure of all compounds used to align them for plotting. Use `compounds()` as input.
draw_args	Optional list of additional arguments to the RDKit drawing function.
url	URL to the lspcheminf python server

Value

Invisibly returns character vector with svg file content.

Examples

draw_compound_grid(
  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)"
  ),
  file = "test.svg",
  draw_args = list(molsPerRow = 6)
)

draw_compound_grid(
  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)"
  ),
  file = "test.svg",
  common_core = compounds("[H]N(C)C", descriptor = "smiles"),
  draw_args = list(molsPerRow = 6)
)