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[DNM] Prototype using pablo to load pdb files #503

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jthorton
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@jthorton jthorton commented Mar 7, 2025

This is a quick investigation into using pablo to load pdb files for the protein components.

Notes

  • due to openff topology having a nice interface to openmm topology the changes needed to load pdb files are minimal
  • comparing the topology created by loading from openmm vs pablo are different (this just seems to be extra information like bond orders etc are added by Pablo)
  • pdbx and mmcif are not supported yet
  • Some tests fail, we should look into if this is a pablo issue or an issue with the files
  • we should make sure we can load all of the industry benchmark systems with pablo to have parity with the current loader.

#Questions

Checklist

  • Added a news entry

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@IAlibay
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IAlibay commented Mar 8, 2025

Some initial questions:

  • How is the performance? If you load in a large protein, do you get any noticeable differences in performance?
  • What dependencies does Pablo require? Do we need to pull the entire OpenFF toolkit? (including interchange?)
  • Is atom and residue order preserved?
  • Does it roundtrip well?
  • How easy is it to pass through new definitions for things that aren't in the inside CCD dictionary?
  • Does it behave well when you have a specific protonation state? For example protonated GLU.
  • How does it recognise CYS bonds? Will it attempt to find them automatically (like. PDBFile) or does it require them to be explicitly defined?

@jthorton jthorton self-assigned this Mar 10, 2025
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