Installation

Setting up Python

If you are experienced with Python and installing packages, proceed to the next section.

If you are new to python, we recommend using Anaconda - see the Anaconda guide for more information. Anaconda may be available at your institution through your IT provider - note we do not offer support for installing Anaconda/python.

If you are using Anaconda, run the following command in your Anaconda-enabled terminal with a conda environment activated to install the pip package manager.

conda install pip

Installation

The simpnmr Python package and its command-line interface can be installed using the pip package manager.

pip install simpnmr

To test that the installation was successful, run the following command:

simpnmr -h

You should see the help text for simpnmr. You are now ready to start using SimpNMR. Head to the Workflows pages for more information.

Updating

To update SimpNMR, run:

pip install simpnmr --upgrade