rdkit 0.4.12

High level RDKit functionality for rust
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14

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());
}