chemformula

A Rust library for parsing, representing, and transforming chemical formulas.

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📌 Overview

chemformula is a Rust crate for working with chemical formulas, providing tools for:

• Parsing chemical formula strings
• Representing formulas as structured data
• Transforming and manipulating formulas
• Working with elements and compositions

It is designed for:

• Chemistry-related software
• Scientific computing
• Data processing pipelines involving chemical compositions

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✨ Features

• 🧪 Parse chemical formulas (e.g., H2O, Al2O3, Al(OH)4[-], etc.)
• 🧱 Structured representation of formulas
• 🔄 Formula transformation utilities
• 🧬 Element-level abstraction
• ⚡ Lightweight and fast
• 🧠 Designed for extensibility

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🛠️ Tech Stack

• Language: Rust
• No heavy dependencies (lightweight core)

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📂 Project Structure

src/
├── lib.rs         # Library entry point
├── main.rs        # Example / CLI entry
├── formula.rs     # Core formula representation
├── element.rs     # Element definitions
├── parse.rs       # Parsing logic
├── transform.rs   # Formula transformations

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🚀 Getting Started

1. Add dependency

[dependencies]
chemformula = "0.2"

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2. Basic usage (parsing a formula)

use std::str::FromStr;
use chemformula::Formula;

pub fn main(){
	let name = "Al(OH)4[-]";
	let frm = Formula::from_str(name).unwrap();
	println!("name = {:?}, formula = {:?}, wmass = {:?}", &name, &frm, frm.wmass());
}

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📊 Usage Examples

Please refer to the /examples folder to see how the crate functionality works.

Working with elements

use chemformula::Element;

// Example usage (depends on your API)
let oxygen = Element::from_str("O").unwrap();

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Transforming formulas

use std::str::FromStr;
use nalgebra::{dvector};

use chemformula::Formula;
use chemformula::Transform;

pub fn main(){
	let binitial = vec!["CaO", "Al2O3", "SiO2"];
	let bfinal   = vec!["Ca", "Al", "Si", "O"];
	let transform = Transform::new(&binitial, &bfinal, false).unwrap();
	let compinitial = dvector![0.4, 0.5, 0.1]; // moles, initial
	let compfinal = transform.transform_init2final(&compinitial, false, false, false);
	println!("FINAL COMPOSITION (moles) = {:.6?}", &compfinal.data.as_slice());
	let compfinal = transform.transform_init2final(&compinitial, false, false, true);
	println!("FINAL COMPOSITION (Xfraction) = {:.6?}", &compfinal.data.as_slice());
	let compfinal = transform.transform_init2final(&compinitial, false, true, false);
	println!("FINAL COMPOSITION (grams) = {:.6?}", &compfinal.data.as_slice());
	let compfinal = transform.transform_init2final(&compinitial, false, true, true);
	println!("FINAL COMPOSITION (Wfraction) = {:.6?}", &compfinal.data.as_slice());
}

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🧩 Core Modules

parse.rs

Handles conversion from string → structured formula.

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formula.rs

Defines internal representation of a chemical formula.

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element.rs

Represents chemical elements.

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transform.rs

Provides utilities for modifying formulas.

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🧪 Testing

cargo test

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🤝 Contributing

Contributions are welcome!

1. Fork the repo
2. Create a branch
3. Commit changes
4. Open a PR

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🐛 Issues

https://github.com/evnekdev/chemformula/issues

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📄 License

MIT

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📬 Contact

Evgenii Nekhoroshev
https://github.com/evnekdev