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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 3.11 or 3.12 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 through pip or mamba/conda from the conda-forge channel. Choose the method that best suits your setup.

Using pip with a Virtual Environment​

  1. Create and activate a virtual environment:

    # Create a virtual environment (replace "chemex_env" with your preferred name)
    python -m venv chemex_env
    source chemex_env/bin/activate  # On Windows, use `chemex_env\Scripts\activate`

  2. Install ChemEx using pip:

    pip install chemex

Using mamba or conda​

For users who prefer conda environments, mamba is a faster alternative to conda for package management but is optional.

  1. Install mamba (optional but recommended):

    conda install mamba -n base -c conda-forge

  2. Create and activate a new environment:

    mamba create -n chemex python=3.11
    conda activate chemex

  3. Install ChemEx via conda-forge channel:

    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.