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Notes

General updates

Individual updates

  • JW

    • Figureing out “medium compute” policy - Planning to use UCI

    • Restarted work on biopolymer refactor.

      • Need to think carefully about residue info in roundtrips, sicne eg in RDKit residues seem to ALWAYS have a number assigned.

      • MDL aromaticity model doesn’t think TRP and HIS sidechains are totally aromatic


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