use rdkit::{ROMol, TautomerEnumerator}; fn main() { let mol = ROMol::from_smiles("c1ccccc1C(=O)NC").unwrap(); let enumerator = TautomerEnumerator::new(); let enumerator_result = enumerator.enumerate(&mol); for t in enumerator_result { println!("{}", t.as_smiles()); } let canonical_mol = enumerator.canonicalize(&mol).unwrap(); println!("{}", canonical_mol.as_smiles()); }