I took a shot at this just out of curiosity, and you can try for yourself on this branch (either build this, or run this container). I don't think this is really going to work - tkinter requires a virtual display to run, which in turn requires setting up an xserver and even then it is only ~10% functional. The Docker container is inherently separate from the OS, so getting new molecule database files in is a nightmare, and the plots don't seem to work in general.
Seems best to just stick with pip install aimsim as the only game in town.
I took a shot at this just out of curiosity, and you can try for yourself on this branch (either build this, or run this container). I don't think this is really going to work - tkinter requires a virtual display to run, which in turn requires setting up an xserver and even then it is only ~10% functional. The Docker container is inherently separate from the OS, so getting new molecule database files in is a nightmare, and the plots don't seem to work in general.
Seems best to just stick with
pip install aimsimas the only game in town.