zsasa Python Bindings

Python bindings for zsasa — a high-performance SASA calculator in Zig.

Installation

pip install zsasa
# or
uv add zsasa

The x86_64 wheels need a CPU with AVX2 and FMA (x86-64-v3, 2013 and later), and the macOS wheels need macOS 11 or later. On an older CPU, install from source with pip install --no-binary zsasa zsasa (needs Zig 0.16).

Optional Dependencies

pip install zsasa[gemmi]      # Gemmi integration
pip install zsasa[biopython]  # BioPython integration
pip install zsasa[biotite]    # Biotite integration
pip install zsasa[all]        # All integrations

Native Library

A wheel from PyPI bundles the libzsasa shared library and the zsasa binary. The library is looked for in the file ZSASA_LIB names, the package directory (and zig-out of a source checkout), the environment of the running interpreter (<sys.prefix>/lib, on Windows <sys.prefix>\Library\bin), and /usr/local/lib and /usr/lib, in that order; the current directory is never searched. Packagers that ship the library and the binary separately build a pure-Python wheel with ZSASA_NO_BUNDLE=1. See How the Native Library Is Found.

Quick Start

import numpy as np
from zsasa import calculate_sasa

coords = np.array([[0.0, 0.0, 0.0], [3.0, 0.0, 0.0]])
radii = np.array([1.5, 1.5])
result = calculate_sasa(coords, radii)
print(f"Total SASA: {result.total_area:.2f} Å²")

# With structure file (gemmi)
from zsasa.integrations.gemmi import calculate_sasa_from_structure
result = calculate_sasa_from_structure("protein.cif")
print(f"Total: {result.total_area:.1f} Å²")

Features

Two algorithms: Shrake-Rupley and Lee-Richards, with bitmask LUT optimization
Selectable precision: calculate_sasa_batch takes precision="f64" (default) or "f32"
Multi-threading: Automatic parallelization
Atom classification: CCD, ProtOr, NACCESS, and OONS classifiers
Analysis: Per-residue aggregation, RSA, polar/nonpolar classification
Batch processing: process_directory() for proteome-scale datasets
MD trajectory: MDTraj and MDAnalysis integrations; use pyztraj for direct trajectory-file I/O
Integrations: Gemmi, BioPython, Biotite

See the full API reference for details.

Development

cd python
uv run --with pytest pytest tests/ -v    # Tests
ruff format . && ruff check --fix .      # Lint

License

MIT

Metadata

Release files for zsasa 0.10.1

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for zsasa 0.10.1
File	Size	Uploaded
zsasa-0.10.1.tar.gz	496.1 kB	Oct 8, 2026	Details

Built distributions (wheels)

Table of built distributions (wheels) for zsasa 0.10.1
File	Interpreter	ABI	Platform	Reset
zsasa-0.10.1-cp313-cp313-win_amd64.whl 1.7 MB Oct 8, 2026	CPython 3.13	CPython 3.13	Windows x86-64	Details
zsasa-0.10.1-cp313-cp313-manylinux_2_28_x86_64.whl 5.7 MB Oct 8, 2026	CPython 3.13	CPython 3.13	Linux glibc 2.28+ x86-64	Details
zsasa-0.10.1-cp313-cp313-manylinux_2_28_aarch64.whl 5.4 MB Oct 8, 2026	CPython 3.13	CPython 3.13	Linux glibc 2.28+ ARM64	Details
zsasa-0.10.1-cp313-cp313-macosx_11_0_x86_64.whl 1.5 MB Oct 8, 2026	CPython 3.13	CPython 3.13	macOS 11.0+ x86-64	Details
zsasa-0.10.1-cp313-cp313-macosx_11_0_arm64.whl 1.4 MB Oct 8, 2026	CPython 3.13	CPython 3.13	macOS 11.0+ ARM64	Details
zsasa-0.10.1-cp312-cp312-win_amd64.whl 1.7 MB Oct 8, 2026	CPython 3.12	CPython 3.12	Windows x86-64	Details
zsasa-0.10.1-cp312-cp312-manylinux_2_28_x86_64.whl 5.7 MB Oct 8, 2026	CPython 3.12	CPython 3.12	Linux glibc 2.28+ x86-64	Details
zsasa-0.10.1-cp312-cp312-manylinux_2_28_aarch64.whl 5.4 MB Oct 8, 2026	CPython 3.12	CPython 3.12	Linux glibc 2.28+ ARM64	Details
zsasa-0.10.1-cp312-cp312-macosx_11_0_x86_64.whl 1.5 MB Oct 8, 2026	CPython 3.12	CPython 3.12	macOS 11.0+ x86-64	Details
zsasa-0.10.1-cp312-cp312-macosx_11_0_arm64.whl 1.4 MB Oct 8, 2026	CPython 3.12	CPython 3.12	macOS 11.0+ ARM64	Details
zsasa-0.10.1-cp311-cp311-win_amd64.whl 1.7 MB Oct 8, 2026	CPython 3.11	CPython 3.11	Windows x86-64	Details
zsasa-0.10.1-cp311-cp311-manylinux_2_28_x86_64.whl 5.7 MB Oct 8, 2026	CPython 3.11	CPython 3.11	Linux glibc 2.28+ x86-64	Details
zsasa-0.10.1-cp311-cp311-manylinux_2_28_aarch64.whl 5.4 MB Oct 8, 2026	CPython 3.11	CPython 3.11	Linux glibc 2.28+ ARM64	Details
zsasa-0.10.1-cp311-cp311-macosx_11_0_x86_64.whl 1.5 MB Oct 8, 2026	CPython 3.11	CPython 3.11	macOS 11.0+ x86-64	Details
zsasa-0.10.1-cp311-cp311-macosx_11_0_arm64.whl 1.4 MB Oct 8, 2026	CPython 3.11	CPython 3.11	macOS 11.0+ ARM64	Details

Total release size: 47.4 MB

Release files / zsasa-0.10.1.tar.gz

Download URL	zsasa-0.10.1.tar.gz
Size	496.1 kB
Tags	Source
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Tags	CPython 3.11 Linux glibc 2.28+ x86-64
SHA-256 checksum How to use checksums	`c1a66c2c3dafb1d6abff3e5a3dbbaa54ca2acf1d5ac0fce18e0b2f65672e4d43`
BLAKE2b-256 checksum How to use checksums	`57e9c055ba6b69e73cffc2e6b9776b0683a1b3e888323429b3b60fafa4fb2154`
Upload date	Oct 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Provenance

Identity

Publishing platform: GitHub Actions
Publishing repository: github.com/N283T/zsasa
Publishing commit: github.com/N283T/zsasa/tree/7d21df67d3cb285f96de100cacaf45e9489e0447

Workflow

Publishing configuration: github.com/N283T/zsasa/blob/7d21df67d3cb285f96de100cacaf45e9489e0447/.github/workflows/publish.yml
Publishing logs: github.com/N283T/zsasa/actions/runs/37770632572/attempts/1

Artifact

Subject: zsasa-0.10.1-cp311-cp311-manylinux_2_28_x86_64.whl
SHA-256 checksum: c1a66c2c3dafb1d6abff3e5a3dbbaa54ca2acf1d5ac0fce18e0b2f65672e4d43 Verifying attestations

Release files / zsasa-0.10.1-cp311-cp311-manylinux_2_28_aarch64.whl

Download URL	zsasa-0.10.1-cp311-cp311-manylinux_2_28_aarch64.whl
Size	5.4 MB
Tags	CPython 3.11 Linux glibc 2.28+ ARM64
SHA-256 checksum How to use checksums	`cc3471b4b29b50cd868b46891ad84a7e99e17ce6eb7fe15bb1436bd7ee1f2609`
BLAKE2b-256 checksum How to use checksums	`c2f7f8d169b964d09cf057f94f652226bf1ca6503cb6709ad8dbd5c0e8f52394`
Upload date	Oct 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Provenance

Identity

Publishing platform: GitHub Actions
Publishing repository: github.com/N283T/zsasa
Publishing commit: github.com/N283T/zsasa/tree/7d21df67d3cb285f96de100cacaf45e9489e0447

Workflow

Publishing configuration: github.com/N283T/zsasa/blob/7d21df67d3cb285f96de100cacaf45e9489e0447/.github/workflows/publish.yml
Publishing logs: github.com/N283T/zsasa/actions/runs/37770632572/attempts/1

Artifact

Subject: zsasa-0.10.1-cp311-cp311-manylinux_2_28_aarch64.whl
SHA-256 checksum: cc3471b4b29b50cd868b46891ad84a7e99e17ce6eb7fe15bb1436bd7ee1f2609 Verifying attestations

Release files / zsasa-0.10.1-cp311-cp311-macosx_11_0_x86_64.whl

Download URL	zsasa-0.10.1-cp311-cp311-macosx_11_0_x86_64.whl
Size	1.5 MB
Tags	CPython 3.11 macOS 11.0+ x86-64
SHA-256 checksum How to use checksums	`495ba3cd9f47a1e5addd7c27758b7d44df51fabbe89981332def14e40e70d253`
BLAKE2b-256 checksum How to use checksums	`1e4d43e874144f9eef46dca374f984f3dedcc0d02caed0d50c6755ff7bbf2df8`
Upload date	Oct 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Provenance

Identity

Publishing platform: GitHub Actions
Publishing repository: github.com/N283T/zsasa
Publishing commit: github.com/N283T/zsasa/tree/7d21df67d3cb285f96de100cacaf45e9489e0447

Workflow

Publishing configuration: github.com/N283T/zsasa/blob/7d21df67d3cb285f96de100cacaf45e9489e0447/.github/workflows/publish.yml
Publishing logs: github.com/N283T/zsasa/actions/runs/37770632572/attempts/1

Artifact

Subject: zsasa-0.10.1-cp311-cp311-macosx_11_0_x86_64.whl
SHA-256 checksum: 495ba3cd9f47a1e5addd7c27758b7d44df51fabbe89981332def14e40e70d253 Verifying attestations

Release files / zsasa-0.10.1-cp311-cp311-macosx_11_0_arm64.whl

Download URL	zsasa-0.10.1-cp311-cp311-macosx_11_0_arm64.whl
Size	1.4 MB
Tags	CPython 3.11 macOS 11.0+ ARM64
SHA-256 checksum How to use checksums	`9666a1596369f61c5a2e3f665ca905edfd8c0995f4c3552fb7aaaddb365e84a6`
BLAKE2b-256 checksum How to use checksums	`e5a725fb39c932a2a1df208bc7a4b49c936a910b7a6d71db37940828918de851`
Upload date	Oct 8, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	Yes
Uploaded via	`twine/7.0.0 CPython/3.13.14`

Provenance

Identity

Publishing platform: GitHub Actions
Publishing repository: github.com/N283T/zsasa
Publishing commit: github.com/N283T/zsasa/tree/7d21df67d3cb285f96de100cacaf45e9489e0447

Workflow

Publishing configuration: github.com/N283T/zsasa/blob/7d21df67d3cb285f96de100cacaf45e9489e0447/.github/workflows/publish.yml
Publishing logs: github.com/N283T/zsasa/actions/runs/37770632572/attempts/1

Artifact

Subject: zsasa-0.10.1-cp311-cp311-macosx_11_0_arm64.whl
SHA-256 checksum: 9666a1596369f61c5a2e3f665ca905edfd8c0995f4c3552fb7aaaddb365e84a6 Verifying attestations