README.md

ChemEx: NMR Chemical Exchange Analysis Tool

Table of Contents

• About ChemEx
• Quick Overview
• Prerequisites
• Installation
• Performance Optimization
• Contributing
• Support and Documentation
• License

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

Before installing ChemEx, ensure you have Python installed on your system. For beginners and for a seamless setup, we recommend using the Anaconda Distribution, which includes Python, Numpy, and other essential scientific computing tools.

Installation

ChemEx offers several installation methods to suit your specific setup:

Using conda

conda create -n chemex
conda activate chemex
conda install python=3.11
conda config --env --add channels conda-forge
conda install chemex

Using pip

pip install chemex

From source

pip install git+https://github.com/gbouvignies/ChemEx.git

Performance Optimization

For the best performance, install NumPy and SciPy with Intel® Math Kernel Library (Intel® MKL), available via Anaconda or the Intel® Distribution for Python.

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.

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Developed with ❤️ by the ChemEx Contributors