ChemEx: NMR Chemical Exchange Analysis Tool
Table of Contents
About ChemEx
ChemEx is an advanced, open-source software specifically designed for analyzing NMR experimental data to characterize chemical exchange processes. 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).
Prerequisites
ChemEx supports Python 3.13 and 3.14. Ensure one of these versions is installed on your system.
Installation
ChemEx offers several installation methods to suit your specific setup:
Quick Start with uv (Recommended)
uv is a fast Python package and project manager. If you don't have it installed:
# macOS/Linux
curl -LsSf https://astral.sh/uv/install.sh | sh
# Windows
powershell -ExecutionPolicy ByPass -c "irm https://astral.sh/uv/install.ps1 | iex"
The fastest way to try ChemEx without installation:
uvx chemex --help
Or install it as a tool:
uv tool install chemex
chemex --help
Using pip with venv
Create an isolated environment and install ChemEx:
python -m venv .venv
source .venv/bin/activate # On Windows: .venv\Scripts\activate
pip install chemex
Using pip (global)
pip install chemex
From source
pip install git+https://github.com/gbouvignies/ChemEx.git
Using conda
If you prefer conda/mamba:
conda create -n chemex python=3.13
conda activate chemex
conda config --env --add channels conda-forge
conda install chemex
Performance Optimization
ChemEx performance depends on the underlying numerical libraries (NumPy and SciPy). The default installation provides good performance for most users:
- pip (PyPI wheels): Uses OpenBLAS on Linux/Windows, or Apple's Accelerate framework on macOS
- conda-forge: Uses OpenBLAS as the BLAS/LAPACK backend
- Anaconda (defaults channel): Uses Intel® MKL, which can provide better performance for some operations
- Intel® Distribution for Python: Also uses Intel® MKL
For 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.
Contributing
We encourage contributions from the community. Please see our 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.
Support and Documentation
For additional support, tutorials, and detailed documentation, visit the ChemEx Documentation.
License
ChemEx is licensed under the GPL-3.0. See the LICENSE file for more details.
Developed with ❤️ by the ChemEx Contributors
1 maintainer
Metadata
1 maintainer
Release files for chemex 2026.9.0
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| chemex-2026.9.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 920.6 kB
Release files / chemex-2026.9.0.tar.gz
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| Uploaded via |
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