Generate descriptors for one molecule — chemi_mordred • ComptoxR

Usage

chemi_mordred(smiles, headers = NULL, inchi = NULL, output = c("wide", "raw"))

Arguments

smiles: One SMILES string or resolvable chemical identifier
headers: Request upstream descriptor headers
inchi: Include InChI identifiers
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_mordred(smiles = "DTXSID7020182")
} # }