3 releases
0.1.4 | Oct 27, 2023 |
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0.1.3 | Oct 4, 2023 |
0.1.2 | Oct 3, 2023 |
0.1.0 |
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#403 in Science
34 downloads per month
Used in molrs
60KB
965 lines
pertable
Periodic table in rust.
lib.rs
:
Periodic table in Rust
Provides an Element enum which has a few utility functions that are useful for general cheminformatics programming. Elements can be created either from the atomic number or the atomic symbol using the TryFrom and FromStr respectively.
This library provides a few utility functions useful for cheminformatics:
atomic_number
atomic_symbol
atomic_weight
(WIP!)n_valence_electrons
(for SMILES parsing/perception, not for general use)valence
(for SMILES parsing/perception, not for general use)
This library has its own Error
enum with the following variants:
InvalidAtomicNumber
InvalidAtomicSymbol
InvalidIsotope
InvalidFormalCharge
Here's some example code:
use pertable::Element;
let element = Element::C;
assert_eq!(element.atomic_number(), 6);
assert_eq!(element.atomic_symbol(), "C".to_owned());
assert_eq!(element.atomic_weight(None).unwrap(), 12.0106);
assert_eq!(element.n_valence_electrons(0).unwrap(), 4);
assert_eq!(element.valence(0).unwrap(), 4);