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Ideal for researchers and scientists in the field of biochemistry and molecular biology, ChemEx aids in the analysis of NMR experiments like Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion and Chemical Exchange Saturation Transfer (CEST).\n\n## Prerequisites\n\nBefore installing ChemEx, ensure you have **Python 3.13** installed on your system.\n\n\u003e **Note**: ChemEx requires Python 3.13. Python 3.14 was recently released and is being tested for compatibility, but **Python 3.13 is recommended** for production use until the scientific Python ecosystem fully adopts 3.14.\n\n## Installation\n\nChemEx offers several installation methods to suit your specific setup:\n\n### Quick Start with uv (Recommended)\n\nThe fastest way to try ChemEx without installation:\n\n```shell\nuvx chemex --help\n```\n\nOr install it as a tool:\n\n```shell\nuv tool install chemex\nchemex --help\n```\n\n### Using pip with venv\n\nCreate an isolated environment and install ChemEx:\n\n```shell\npython -m venv .venv\nsource .venv/bin/activate  # On Windows: .venv\\Scripts\\activate\npip install chemex\n```\n\n### Using pip (global)\n\n```shell\npip install chemex\n```\n\n### From source\n\n```shell\npip install git+https://github.com/gbouvignies/ChemEx.git\n```\n\n### Using conda\n\nIf you prefer conda/mamba:\n\n```shell\nconda create -n chemex python=3.13\nconda activate chemex\nconda config --env --add channels conda-forge\nconda install chemex\n```\n\n## Performance Optimization\n\nChemEx performance depends on the underlying numerical libraries (NumPy and SciPy). The default installation provides good performance for most users:\n\n- **pip** (PyPI wheels): Uses OpenBLAS on Linux/Windows, or Apple's Accelerate framework on macOS\n- **conda-forge**: Uses OpenBLAS as the BLAS/LAPACK backend\n- **Anaconda** (defaults channel): Uses Intel® MKL, which can provide better performance for some operations\n- **Intel® Distribution for Python**: Also uses Intel® MKL\n\nFor most use cases, the default pip or conda-forge installation is sufficient. If you need maximum performance and are doing intensive numerical computations, consider using Anaconda's defaults channel or Intel's Python distribution.\n\n## Contributing\n\nWe encourage contributions from the community. Please see our [CONTRIBUTING.md](CONTRIBUTING.md) for guidelines on how to make ChemEx better. For any issues or suggestions, please open an issue or a discussion on our [GitHub repository](https://github.com/gbouvignies/ChemEx).\n\n## Support and Documentation\n\nFor additional support, tutorials, and detailed documentation, visit the [ChemEx Documentation](https://gbouvignies.github.io/ChemEx/).\n\n## License\n\nChemEx is licensed under the [GPL-3.0](https://www.gnu.org/licenses/gpl-3.0.en.html). See the [LICENSE](LICENSE.md) file for more details.\n\n\u003c!-- ## Citing ChemEx\n\nIf you use ChemEx in your research, please cite it as follows: [Citation details](#). --\u003e\n\n---\n\nDeveloped with ❤️ by the [ChemEx Contributors](https://github.com/gbouvignies/ChemEx/graphs/contributors)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgbouvignies%2Fchemex","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fgbouvignies%2Fchemex","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fgbouvignies%2Fchemex/lists"}