Descriptors — chemi_descriptors • ComptoxR

Usage

chemi_descriptors(
  smiles,
  type,
  headers = FALSE,
  format = "JSON",
  timeout = NULL,
  output = c("wide", "raw")
)

Arguments

smiles: One SMILES string or resolvable chemical identifier
type: Descriptor engine: padel, rdkit, mordred, or webtest
headers: Request upstream descriptor headers (default: FALSE)
format: Response format: JSON, CSV, or TSV. Options: JSON, CSV, TSV (default: JSON)
timeout: Optional upstream calculation timeout
output: Output contract: validated wide tibble or raw payload

Value

Returns a tibble with results

API stage

This wrapper was generated from the public API schema.

Examples

if (FALSE) { # \dontrun{
chemi_descriptors(smiles = "DTXSID7020182")
} # }