2022-04-12 Protein-ligand benchmarks meeting notes

Participants

DD : current development status, blockers, next priorities
DN : backlog population, system of record for coordinating effort on work units (issues, PRs)
RG : needs for gufe::ProteinComponent protein representation, identify gaps in using OpenFF Toolkit Molecule
- Current status of reading in PDB files
- Storage of “protein” contents within Molecule
DD : protein-ligand-benchmark advancement, LiveCOMS revision

Item	Presenter	Notes
Current development status, blockers, next priorities	David Dotson
Backlog population, system of record for coordinating effort on work units (issues, PRs)	Diego Nolasco (Deactivated)
Needs for protein representation	Richard Gowers	Needs for `gufe::ProteinComponent` protein representation, identify gaps in using OpenFF Toolkit `Molecule` Current status of reading in PDB files Storage of “protein” contents within `Molecule`
`protein-ligand-benchmark` advancement, LiveCOMS revision	David Dotson