Download compound structure file — download_compound_structure • mwbenchr

Download molecular structure files in various formats (MOL, SDF, PNG).

Usage

download_compound_structure(
  client,
  id_type,
  id_value,
  format = "molfile",
  save_path = NULL
)

Arguments

client: An mw_rest_client object
id_type: Character. Identifier type ("regno", "pubchem_cid", etc.)
id_value: Character or numeric. Identifier value
format: Character. File format ("molfile", "sdf" or "png")
save_path: Character. Path to save the downloaded file. If NULL, content is returned as a character string.

Value

Character string containing the structure file content or NULL if saved to a file

Examples

if (FALSE) { # \dontrun{
client <- mw_rest_client()
mol_file <- download_compound_structure(
    client, "regno", "1", "molfile",
    "compound.mol"
)

# Save to file
} # }