PepSeA docker container?

First of all, thank you for open-sourcing this project, I know how hard it could be from within big pharma, been there done that :)

I am wondering if anyone has productionalized PepSeA to be used in Docker containers, how are you deploying it in Merck? Can you please share the docker file if you have it already? If not, we might create it ourselves and contribute it back to the project.

A bit of background: at Datagrok, we are building an open-source extension that provides first-class support for macromolecules, see details here: https://datagrok.ai/macromolecules. To do that, we use a number of open-source tools and libraries (RDKit, Pistoia's HELM editor and webservice, sequence alignment tools, etc), as well as a number of tools that we built ourselves. We are considering including PepSeA into the toolbox for multiple sequence alignment.

The issue names no files, tests, or entry points. Start by inspecting the repository's Python installation and execution instructions, then determine what is needed for a reproducible Docker deployment. Done would mean a Dockerfile and documented deployment approach that runs PepSeA in a container.