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2022-09-07 Thompson/Wagner Check-in meeting notes

2022-09-07 Thompson/Wagner Check-in meeting notes

Owned by Jeffrey Wagner, created
Last updated: Sept 07, 2022
1 min read

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

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.





Action items

Decisions