2022-09-19 Protein-ligand benchmarks meeting notes

Participants

Presenter	Notes
David W.H. Swenson Ben Ries	Protein serialization update (`gufe`#45): (Last meeting) – Decided that the OpenMM PR isn’t a “must” for the next major OpenMM release. Only GUFE functionality is a “must” for initial OpenFE release. JW – Now that OFF Toolkit 0.11 is out with protein-reading functionality, we have effort available to look at further iterations of PDB reading functionality. Spoke with BRies and RGowers - We all want PDB loader that yields bond orders+formal charges. Tentatively planned to work together on a fork of OMM’s PDBReader class.
Iván Pulido	Nonequilibrium Cycling Protocol (`perses`#1066) update:
Mike Henry	`ProtocolSettings` taxonomy update (`gufe`#37) update:
Melissa Boby?	`protein-ligand-benchmark` - 0.3.0 update IAlibay (earlier on Slack) – I won't be able to join in this week - my update on the PLB side of things is "still working on it", sorry it's been a pretty busy week back but I'll get things done soon.