PubChemR (version 3.0.0)

pc_to_chemminer: Convert PubChem Tables to ChemmineR SDF Objects

Description

Converts SMILES strings from a PubChem table to a `ChemmineR` SDF object.

Usage

pc_to_chemminer(x, smiles_col = "CanonicalSMILES")

Value

A `ChemmineR` SDF object.

Arguments

x

Input table or `PubChemResult`.

smiles_col

Column with SMILES strings.

Details

Requires the optional `ChemmineR` package with an available `smiles2sdf()` function.

Examples

names(formals(pc_to_chemminer))

if (FALSE) {
ex_tbl <- tibble::tibble(CanonicalSMILES = "CCO")
sdf <- pc_to_chemminer(ex_tbl)
class(sdf)
}