rdkit 0.4.12

High level RDKit functionality for rust
Documentation 
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#![allow(soft_unstable)]
#![feature(test)]
extern crate test;

use rdkit::ROMol;

#[bench]
fn bench_molecules(bencher: &mut test::bench::Bencher) {
    let smiles1 = "c1ccccc1CCCCCCCC";

    bencher.iter(|| {
        ROMol::from_smiles(smiles1).unwrap();
    })
}

#[bench]
fn bench_fingerprint(bencher: &mut test::bench::Bencher) {
    let smiles1 = "c1ccccc1CCCCCCCC";
    let mol1 = ROMol::from_smiles(smiles1).unwrap();

    bencher.iter(|| mol1.rdk_fingerprint())
}

#[bench]
fn bench_tanimoto(bencher: &mut test::bench::Bencher) {
    let smiles1 = "c1ccccc1CCCCCCCC";
    let mol1 = ROMol::from_smiles(smiles1).unwrap();
    let smiles2 = "c1ccccc1CCCCCC";
    let mol2 = ROMol::from_smiles(smiles2).unwrap();

    bencher.iter(|| {
        let mol1_fingerprint = mol1.rdk_fingerprint();

        let mol2_fingerprint = mol2.rdk_fingerprint();

        mol1_fingerprint.tanimoto_distance(&mol2_fingerprint)
    });
}