2024-07-08 Mitchell/Wagner Check-in meeting notes

General updates

• JM –

• JW –

  • Welcome back, please fill in your clockifys for June

  • BW folded in the QCSubmit 2d torsiondrive vignette into the result retrieval example

  • Re: PDB loading

    • PEastman is updating PDBFixer to load noncanonical amino acids using the CCD as a reference. Could be cool to include that in the current project if automatable

    • I’m refactoring our substructure library code to work

    • Going from PDB → SDF using…

      • the MDAnalysis guesser is actually kinda good. Pretty quick and seems to get stuff right.

      • the RDKit guesser is bad, since it 1) requires total charge and 2) never finished for a 100AA protein

Trello

https://trello.com/b/dzvFZnv4/infrastructure