Using ROMol object #23
Description
This is more of a usage question. I'm trying to use the ROMol object in a Polars plug-in to canonicalize a SMILES string:
use rdkit_rs::ROMol;
#[polars_expr(output_type=String)]
fn canonicalize(inputs: &[Series]) -> PolarsResult<Series> {
let ca: &StringChunked = inputs[0].str()?;
let romol = ROMol::from_smiles(ca).unwrap();
let out: StringChunked = ca.apply_to_buffer(|value: &str, output: &mut String| {
write!(output, "{}", romol.as_smiles()).unwrap()
});
Ok(out.into_series())
}
but the use line has this error:
unresolved import `rdkit_rs::ROMol`
no `ROMol` in the rootrustc
extern crate rdkit_rs
My Cargo.toml file includes
[dependencies]
rdkit-rs = "0.1.0"