2021_11_12 OpenMM/OpenFF Check in

RC builds

• JW – These are great - MT integrated these into our test suite and already caught a potential problem.

• JW –

Units package

• JW – We’re probably moving over to priamrily use Pint soon

Substructure recognition

• JW – We have chemical substructure recognition from PDB working, leveraging OpenMM’s PDBFile class.

QC datasets

• JW – Initial jobs submitted – We’ll watch to see how this goes and whether updates are needed.

• JW – FYI - It’s not clear what the organizational status of this subproject is. I’m ultimately responsible for the success of specific tasks and the paid time of DDotson, MThompson, and JMitchell. These datasets aren’t on my radar.