I would highly appreciate some constructive criticism on my first project. It is a command line tool to handle PDB files (a special file format used for storing information on proteins, DNA and the like) and manipulate them in a way that makes them useful as input for another program (ORCA quantum chemistry package).
Since it is a very niche use case, I have not published it on crates.io but rather on my own repo:
theDoctor/pdbman: Utility tool to handle PDB files and use them as input for QM/MM calculations in ORCA - pdbman - Codeberg.org
It is not quite "finished" (at least from my current point of view) but basically all of the features I wanted are implemented and by now I mostly fuss about its structure, clarity, efficiency and the like so I figured a few pointers by people who are better at this than I am might be helpful before I get bogged down by needless small edits.
For trying it out I included a couple of PDB files in the