2025-02-26 Gokey/Mitchell/Wagner Check-in meeting notes

Goals

• Get this to a point where OpenFF can pick it back up after TG has left

• Document it so ideas come across, even if implementation isn’t ideal

Ways forward

• Identify what we need out of BeSMARTS, then write an API wrapper, tests, and examples for that subset of BeSMARTS that meets our needs. (would require TG’s agreement to take higher-level API or have us fork it)

• Document theory more deeply (like, write down the math) and not worry so much about the current implementation/examples

OpenFF asks (highest to lowest priority) - JM would lead these efforts but we’d want TG’s input

• Writing down the math (we suspect this is in dissertation, could use some guidance on what TG sees as the most valuable insights for operating-on-SMARTS-strings-as-bit-vectors)

• Updating an example or two to be more understandable (broken into jupyter notebooks, with prose)

• Docs for basic low level concepts (separate to how they’d be used in real life)

• Adding some tests

• Some new API points for our use cases (eg. rethink API around graph hierarchies, re-implement binary operations on SMARTS strings to be more flexible, maybe some fitting-specific stuff, etc…)

• Thread safety (very short PR)

• CamelCase class names

OpenFF wrapper thoughts

• Use OpenFF for FF reading(+writing?)

• Anything else?