rdkit-sys 0.4.12

RDKit CFFI library builder and bindings
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28

#[test]
fn test_atoms() {
    cxx::let_cxx_string!(smiles = "c1ccccc1CCCCCCCC");
    let mut romol = rdkit_sys::ro_mol_ffi::smiles_to_mol(&smiles).unwrap();

    let num_atoms = rdkit_sys::ro_mol_ffi::get_num_atoms(&romol, true);

    assert_eq!(num_atoms, 14);

    let atoms = (0..num_atoms)
        .into_iter()
        .map(|idx| {
            let atom = rdkit_sys::ro_mol_ffi::get_atom_with_idx(&mut romol, idx);
            rdkit_sys::ro_mol_ffi::get_symbol(atom.as_ref())
        })
        .collect::<Vec<_>>();

    assert_eq!(
        &atoms,
        &["C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C"]
    );

    let mut atom = rdkit_sys::ro_mol_ffi::get_atom_with_idx(&mut romol, 2);
    rdkit_sys::ro_mol_ffi::atom_set_hybridization(
        atom.as_mut(),
        rdkit_sys::ro_mol_ffi::HybridizationType::SP3,
    );
}