softalign 1.0.0

Fast probabilistic protein soft sequence alignment with AVX

softalign

A high-performance Python package for aligning "soft" biological sequences (probability distributions) using a C++ backend accelerated with AVX.

Installation

Install from PyPI (recommended; uses prebuilt wheels on macOS):

pip install softalign

Install directly from the source repository (developer path; requires a C++ toolchain):

pip install git+https://github.com/RSCJacksonLab/softalign.git

Note: installing from a Git URL always builds from source and will not use prebuilt wheels. For a no-toolchain install on macOS, use the PyPI release.

Usage Example

import numpy as np
from softalign import align_soft_sequences

# Define the standard 20-amino-acid alphabet
ALPHABET = list("ARNDCQEGHILKMFPSTWYV")
ALPHABET_SIZE = len(ALPHABET)

seq1 = np.random.rand(10, ALPHABET_SIZE)
seq1 = seq1 / seq1.sum(axis=1, keepdims=True)

seq2 = np.random.rand(12, ALPHABET_SIZE)
seq2 = seq2 / seq2.sum(axis=1, keepdims=True)

alignment, score = align_soft_sequences(
    sequences=[seq1, seq2],
    alphabet=ALPHABET,
    gap_open=10.0,
    gap_extend=0.5
)

aligned_seq1 = alignment[0]
aligned_seq2 = alignment[1]

print(f"Alignment Score: {score:.2f}")
print(f"Alignment Length: {aligned_seq1.shape[0]}")

Testing

To run the test suite, clone the repository and install the testing dependencies.

git clone https://github.com/RSCJacksonLab/softalign.git
cd softalign

# Install in editable mode with testing dependencies
# Use quotes for zsh compatibility
pip install -e '.[test]'

# Run tests
pytest

Maintainer Notes

• Supported Python versions: 3.10, 3.11, 3.12, 3.13.
• Wheels are built for macOS (arm64 + universal2) and Linux x86_64.
• Linux cp313 wheels are skipped on manylinux2014 due to SciPy wheel availability.
• Release process:
  1. Bump version in pyproject.toml.
  2. Tag the commit as vX.Y.Z and publish a GitHub release.
  3. The Publish to PyPI workflow builds wheels + sdist and uploads via trusted publishing.
• If a wheel build fails:
  • Check the Build Wheels workflow logs for CMake/compiler errors.
  • On Linux, SciPy compatibility is the most common failure mode; see the version markers in pyproject.toml.
  • Re-run the failed job after fixing CMake or dependency issues.
• The sdist path is kept for developers; building from source on macOS requires Xcode CLT.

License

This project is licensed under the MIT License. See the LICENSE file for details.