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QoL improvements #3

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@Yoshanuikabundi Yoshanuikabundi commented Dec 5, 2025 •
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This PR introduces a few quality of life improvements to generate_monomers.py:

  • Topologies, original PDB files, and the monomers used as JSON can be written out to disk, perfect for use in downstream projects (such as Pablo!)
  • Multiple PDB files can be loaded in parallel with a configurable process pool
  • Progress bar for PDB file loading
  • A more beautiful results table, with configurable sorting and aligned columns
  • The results table of completed results still shows up on SIGINT (ctrl+c)
  • Per-PDB file timeouts can be configured to allow faster tests

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