A library for representing chemical compositions, managing elemental formulae and generating (coarse) isotopic patterns.
Chemical Compositions
use ;
let mut composition = parse.unwrap;
composition = 6;
composition = 6;
composition = 12;
assert!
Isotopic Distributions
use ;
use isotopic_variants;
let composition = parse.unwrap;
// Use the guessed number of peaks
let peaks = isotopic_variants;
for peak in peaks.iter
assert!;