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Item | Presenter | Notes |
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Updates | | DH: discussion with Gary, would be nice to have Sage included in the results the paper will be very much after the Sage release DD: it’s possible to do, but will want to make this as painless as possible for folks DH: this can also be a topic for the partner call; we can gauge desire for adding in an openff-2.0 spec to the season
DH: also doing a tour with Lorenzo next week of the protein-ligand-benchmarks, pmx usage DD: Kicked off v1.1 version of benchmark on QCA-dataset-submission. It’s mostly complete since it overlaps heavily with the already-completed V1.0. So all the new stuff is the new merck set. It’s already mostly complete. I was sick last week, not a ton to update on today. I’ll work with LD right after this call.
JW: nothing too new on my end; in advisory board call, folks very excited about running openff-benchmark on Sage. useful to make a list of blockers to this DD – Timeline for sage release? JW: could be useful to get RC into folks' hands DH: running the release candidate to reproduce the Lim results would be of benefit JW: what’s a checklist to make this happen? DD – Generalization of openff-geopt will help people to do thier own experimetns in the future LD – If people run a new method and analysis, then the analysis should just run on the ADDED data, not all of it. So, adding a new method could make the shape of the final datasets different or cause an error. So we should use an intersection of the molecules/conformers in the final plot. This means that ADDING another MM method could make the final dataset for ALL methods smaller. JW will check with SB to get approval to make a new conda package, and will ping DD once it’s made.
LD: pull request for new analysis (Xavier and Bill)
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