2022-02-15 Protein-ligand benchmarks meeting notes

Project organization

Jeffrey Wagner

• Vote and secure approval for:

  • Approvers

  • The process for making binding decisions

  • Discussion + decision venues (you should feel pressure to NOT have discussions in private channels/DMs, and rather move them to these discussion venues)

• First three meetings will be on formalizing requirements. Planning to solidify first draft of requirements by the end of meeting 3.

• F@H interface is a “should” for Rosemary - Must have free energy benchmarks, and this will be by far the most straightforward pathway.

Technical overview

David Dotson

• Overall architecture - High level details

• Current plans/functionality

• Collect use cases/user stories

• Identify functionality gaps

  • Use cases need to eventually be written, in fah-alchemy GH repo issue tracker

  • DD will make an issue template: Aspirational API, edge cases (must support/should support/shouldn’t support)