rust-sasa-python 0.2.0

An ultra-fast package for computing Solvent Accessible Surface Area (SASA/ASA) for proteins

rust-sasa-python

A high-performance Python library for computing SASA (Solvent Accessible Surface Area) using Rust as the backend. This library provides a clean, Pythonic interface to the fast RustSASA calculation engine.

Features

• 🦀 Pure Rust Backend: Leverages Rust's performance and safety.
• ⚡️ Ludicrous Speed: 46X faster than Biopython, 7X faster than Freesasa.
• 🐍 Pythonic Interface: Clean, intuitive API.
• 🔧 Configurable: Customizable probe radius and sampling points.
• 📁 PDB and mmCIF SUPPORT: Supports both PDB and mmCIF files.

Installation

pip install rust-sasa-python

Quick Start

import rust_sasa_python as sasa

# Simple calculation - use convenience function
result = sasa.calculate_protein_sasa("protein.pdb")
print(f"Total SASA: {result.total:.2f}")

# Builder pattern for more control
calculator = (sasa.SASACalculator("protein.pdb")
              .with_probe_radius(1.2)
              .with_n_points(2000))
result = calculator.calculate_protein()
print(f"Total SASA: {result.total:.2f}")
print(f"Polar SASA: {result.polar:.2f}")
print(f"Non-polar SASA: {result.non_polar:.2f}")

See DOCS for more information and API reference.

Contributing

Contributions are welcome! Please feel free to submit issues and pull requests.

License

This project is licensed under the MIT License.

Related Projects

• RustSASA - The core Rust library.
• DPXRust - Rust library for DPX calculations.