Generate descriptors for one molecule — chemi_rdkit • ComptoxR

Usage

chemi_rdkit(
  smiles,
  type = NULL,
  radius = NULL,
  bits = NULL,
  output = c("wide", "raw")
)

Arguments

smiles: One SMILES string or resolvable chemical identifier
type: Fingerprint type
radius: ECFP radius
bits: Number of fingerprint bits
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_rdkit(smiles = "DTXSID7020182")
} # }