示例

use gchemol::geom::Superpose;
use gchemol::Molecule;
use gchemol::prelude::*;

// load test molecules
let mol1 = Molecule::from_file("tests/files/alignment/reference.mol2").unwrap();
let mol2 = Molecule::from_file("tests/files/alignment/candidate.mol2").unwrap();

// take the first 5 atoms for superposition
let reference: Vec<_> = mol1.positions().take(5).collect();
let candidate: Vec<_> = mol2.positions().take(5).collect();

// align the candidate onto the reference
let sp = Superpose::new(&candidate).onto(&reference, None);

// apply superposition to all atoms
let superimposed_structure = sp.apply(&candidate);

// apply translation only
let translated_structure = sp.apply_translation(&candidate);