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, 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 = "0.1"

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2. Basic usage

use chemformula::parse;

fn main() {
    let formula = parse("H2O").unwrap();
    println!("{:?}", formula);
}

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📊 Usage Examples

Parsing a formula

let f = parse("Al2O3")?;

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Working with elements

use chemformula::element::Element;

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

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Transforming formulas

use chemformula::transform;

// Example (conceptual)
let new_formula = transform::normalize(f);

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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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⚠️ Limitations

• May not yet support:
  • Nested parentheses
  • Charges / ions
  • Isotopes
• API still evolving

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📈 Roadmap

• Support nested formulas (e.g., (NH4)2SO4)
• Add molar mass calculations
• Improve parser robustness
• Add serialization (JSON, etc.)
• Expand documentation and examples

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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