Fully functional docker or singularity image with all dependencies

[mmagithub]

Hi,

Thanks for maintaining a great repo!

I was wondering if anyone has successfully built a Docker or Singularity image for it that they’d be willing to share. The provided instructions for creating a Docker image seem a bit outdated due to various version conflicts and dependencies. Additionally, it appears the provided Docker script might not fully cover all requirements, such as installation steps for docking tools like Gnina and Smina, which may not be included in the current image-building instructions.

I attempted to build the image myself but encountered several issues.

Thanks,
Marawan