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Welcome to ChemEx

Quick Overview​

ChemEx is a powerful tool for analyzing NMR experimental data to characterize chemical exchange processes. This guide will help you get started with ChemEx, from installation to initial usage. ChemEx is designed to support experiments like Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion and Chemical Exchange Saturation Transfer (CEST).

Prerequisites​

Before installing ChemEx, ensure Python 3.13 (recommended) or later is installed on your system. It's recommended to create an isolated environment for a clean and conflict-free setup.

Installation Options​

ChemEx can be installed using various methods. Choose the one that best suits your workflow.

uv is a fast Python package and project manager written in Rust. It's significantly faster than pip and handles virtual environments automatically.

Installing uv:

# macOS/Linux
curl -LsSf https://astral.sh/uv/install.sh | sh

# Windows
powershell -ExecutionPolicy ByPass -c "irm https://astral.sh/uv/install.ps1 | iex"

Using ChemEx with uv:

The fastest way to try ChemEx without installation:

uvx chemex --help

Or install it as a tool for repeated use:

uv tool install chemex
chemex --help

Using pip with a Virtual Environment​

The standard Python approach for an isolated installation:

  1. Create and activate a virtual environment:

    python -m venv .venv
    source .venv/bin/activate  # On Windows: .venv\Scripts\activate

  2. Install ChemEx using pip:

    pip install chemex

Using pip (global installation)​

For a system-wide installation:

pip install chemex

Using mamba or conda​

If you prefer conda environments:

  1. Create and activate a new environment:

    conda create -n chemex python=3.13
    conda activate chemex

  2. Install ChemEx via conda-forge channel:

    conda install -c conda-forge chemex

    Tip: For faster package management, consider using mamba instead of conda: mamba install -c conda-forge chemex

Installing from GitHub​

To install the latest development version of ChemEx directly from GitHub, use the following command:

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

This method provides access to the latest features and updates that may not yet be included in the pip or conda-forge releases.