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ChimeraX Library

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CZI Grant End is coming up

Remaining goal is the ChimeraX Library

We have left over funds, and we’ll ask for a no-cost extension

I want to be able to report significant progress on this goal (but not completion of the goal)

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Goals

  1. List some use cases
  2. Prioritize and pick the top one
  3. Determine the minimum distributable unit for that use case

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Use Cases

  • Open atomic structure, query information about it
    • May want to save an image. Stretch goal?
  • Open a volume, query information about
  • Find the hydrogen bonds between a ligand and a structure
  • ​

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Initial Use Case

  • Open structure file
  • Calculate hydrogen bonds between selected parts
    • Focus on hydrogen bonds between ligands and protein
  • Save structure as image?
    • Stretch goal

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Minimum distributable unit

NOTE: this is not a discussion about one large vs. many small bundles. My goal is to identify which pieces of ChimeraX need to be part of the library, well documented, tested independent of the rest of ChimeraX, and distributed.