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Item | Notes |
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Sprint planning | |
General updates | JW – Really great feedback from MHenry on coordinating on units - Nice! Thanks for seeking this out, we missed an important connection point with OpenFE (0.11 took too long) but it’s nice to know that we’re winning on this front JW – How to act on Bespoke/protein-ligand workflow pathway focus? MT – I’m working on experimenting with Interchange.from_openmm - Doing protein-ligand case from Bayer. This is motivating a refactor of PotentialHandler - Right now there’s only SMirnoffXHandler, but that doesn’t make sense with from_openmm - So maybe a refactor of base classes to enable other inputs and maintain existing functionality.
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