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. If you use RustSASA in your research, please cite it.
Features
- Powered by RustSASA: Leverages Rust's performance and safety.
- Ludicrous Speed: 63X faster than Biopython, 5X 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
# PyPI
pip install rust-sasa-python
# conda
conda install -c conda-forge rust-sasa-python
# mamba
mamba install -c conda-forge 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
1 maintainer
Metadata
1 maintainer
Release files for rust-sasa-python 0.7.3
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| rust_sasa_python-0.7.3.tar.gz | 69.0 kB | Details |
Built distributions (wheels)
Total release size: 20.0 MB
Release files / rust_sasa_python-0.7.3.tar.gz
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| Tags | Source |
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Release files / rust_sasa_python-0.7.3-cp311-cp311-win_amd64.whl
| Download URL | rust_sasa_python-0.7.3-cp311-cp311-win_amd64.whl |
|---|---|
| Size | 541.1 kB |
| Tags | CPython 3.11 Windows x86-64 |
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SHA-256 checksum How to use checksums |
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maturin/1.15.0
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Release files / rust_sasa_python-0.7.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rust_sasa_python-0.7.3-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 740.1 kB |
| Tags | CPython 3.11 Linux glibc 2.17+ x86-64 |
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SHA-256 checksum How to use checksums |
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maturin/1.15.0
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Release files / rust_sasa_python-0.7.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl
| Download URL | rust_sasa_python-0.7.3-cp311-cp311-manylinux_2_17_i686.manylinux2014_i686.whl |
|---|---|
| Size | 780.4 kB |
| Tags | CPython 3.11 Linux glibc 2.17+ x86-32 |
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SHA-256 checksum How to use checksums |
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maturin/1.15.0
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Release files / rust_sasa_python-0.7.3-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | rust_sasa_python-0.7.3-cp311-cp311-macosx_11_0_arm64.whl |
|---|---|
| Size | 643.1 kB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
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SHA-256 checksum How to use checksums |
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maturin/1.15.0
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Release files / rust_sasa_python-0.7.3-cp311-cp311-macosx_10_12_x86_64.whl
| Download URL | rust_sasa_python-0.7.3-cp311-cp311-macosx_10_12_x86_64.whl |
|---|---|
| Size | 653.2 kB |
| Tags | CPython 3.11 macOS 10.12+ x86-64 |
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SHA-256 checksum How to use checksums |
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maturin/1.15.0
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