Padel — chemi_padel • ComptoxR

Usage

chemi_padel(
  smiles,
  x2d = TRUE,
  x3d = FALSE,
  fp = FALSE,
  headers = FALSE,
  timeout = NULL,
  output = c("wide", "raw")
)

Arguments

smiles: One SMILES string or resolvable chemical identifier
x2d: Calculate two-dimensional descriptors (default: TRUE)
x3d: Calculate three-dimensional descriptors (default: FALSE)
fp: Calculate fingerprints (default: FALSE)
headers: Request upstream descriptor headers (default: FALSE)
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_padel(smiles = "DTXSID7020182")
} # }