2 unstable releases
0.2.0 | Sep 5, 2021 |
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0.1.0 | Aug 10, 2021 |
#451 in Science
175KB
6K
SLoC
A library for representing chemical compositions, managing elemental formulae and generating (coarse) isotopic patterns.
Chemical Compositions
use chemical_elements::{ChemicalComposition, ElementSpecification};
let mut composition = ChemicalComposition::parse("H2O").unwrap();
composition["C"] = 6;
composition["O"] = 6;
composition["H"] = 12;
assert!((composition.mass() - 180.06339).abs() < 1e-6)
Isotopic Distributions
use chemical_elements::{ChemicalComposition, PROTON};
use chemical_elements::isotopic_pattern::isotopic_variants;
let composition = ChemicalComposition::parse("C34H53O15N7").unwrap();
// Use the guessed number of peaks
let peaks = isotopic_variants(&composition, 0, 1, PROTON);
for peak in peaks.iter() {
println!("{}", peak);
}
assert!(peaks.len() == 10);
lib.rs
:
A library for representing chemical compositions, managing elemental formulae and generating (coarse) isotopic patterns.
Chemical Compositions
use chemical_elements::{ChemicalComposition, ElementSpecification};
let mut composition = ChemicalComposition::parse("H2O").unwrap();
composition["C"] = 6;
composition["O"] = 6;
composition["H"] = 12;
assert!((composition.mass() - 180.06339).abs() < 1e-6)
Isotopic Distributions
use chemical_elements::{ChemicalComposition, PROTON};
use chemical_elements::isotopic_pattern::isotopic_variants;
let composition = ChemicalComposition::parse("C34H53O15N7").unwrap();
// Use the guessed number of peaks
let peaks = isotopic_variants(composition, 0, 1, PROTON);
for peak in peaks.iter() {
println!("{}", peak);
}
assert!(peaks.len() == 10);
Dependencies
~100KB