🔧 Installation

PyPi

EnzyMM is hosted on GitHub, but the easiest way to install it is to download the latest release from its PyPi repository. It will install all dependencies including the library of catalytic templates:

$ pip install --user enzymm

🐋 Docker container

You can also run EnzyMM via a Docker container. A container for every tagged release can be downloaded from the GitHub Container Repository. Download the latest with:

$ docker pull ghcr.io/rayhackett/enzymm:latest

🖼️ Apptainer container

You can also run EnzyMM via an Apptainer container. A container for every tagged release can be downloaded via ORAS from the GitHub Container Repository. Download the latest with:

$ apptainer pull oras://ghcr.io/rayhackett/enzymm:latest

GitHub + pip

If, for any reason, you prefer to download the library from GitHub, you can clone the repository and install the repository by running (with the admin rights):

$ git clone --recursive https://github.com/rayHackett/enzymm
$ pip install --user ./enzymm

Caution

Keep in mind this will install always try to install the latest commit, which may not even build, so consider using a versioned release instead.

GitHub + installer

If you do not want to use pip, you can still clone the repository and run build manually, although you will need to install the build dependencies. dependencies are: - rich - PyJess (if you want to process cif files you will need PyJess[cif] or gemmi) - readerwriterlock

$ git clone --recursive https://github.com/rayHackett/enzymm
$ cd enzymm
$ python -m build .

Danger

Installing packages without pip is strongly discouraged, as they can only be uninstalled manually, and may damage your system.