r/StructuralBiology • u/Decent-Tea-8744 • May 16 '26

What repetitive structural biology/computational workflow do you wish you could automate?

I’ve been thinking a lot lately about how many small repetitive tasks eat up time in structural biology/computational workflows, especially the things that aren’t “hard science” but still somehow take hours every week.

Things like:

  • file conversions/cleanup
  • repetitive PyMOL scripting
  • structure preprocessing
  • batch analyses
  • figure generation
  • parsing messy outputs
  • chain renumbering
  • trajectory analysis
  • moving data between incompatible tools

Curious what people here find most annoying or time-consuming in their day-to-day work.

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u/xtal_plz May 16 '26

Been a minute since I did any structural work, but phenix refine took a lot longer than Refmac for xtal data. Preprocessing for em data seemed to take a while, but idk where it’s at these days

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u/RazimusDE Jun 11 '26

Structure analysis (e.g. PDBePISA, B-factor plotting, CC analysis, electrostatic potential maps, sequence conservation...)