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Graph-theoretic fragment generation

Project description

Fragmentation-nx

PyPI version DOI:10.1021/acs.jctc.8b00186

Graph-theoretic fragment generation with weight calculation, given a set of nodes. The algorithms are implemented in Rust, and a Python binding is provided through PyO3.

Install

pip install fragmentation-nx

Check out example usage in example.py.

Compile and install from source

Install the build dependencies: Rust and maturin

make dev

Build Python wheels and release to PyPI

GitHub Action automate build and distribution for all supported Python versions. See .github/workflows/build-release.yml.

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fragmentation_nx-0.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.2 MB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ x86-64

fragmentation_nx-0.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.2 MB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ x86-64

fragmentation_nx-0.2.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.2 MB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ x86-64

fragmentation_nx-0.2.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.2 MB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ x86-64

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