Roundtable updates DH – Working on manuscript / analysis of benchmark sets. Started reformatting analysis in notebooks, and uploaded to GH. Binder-ized the same. Worked on MT’s review of PLBenchmark repo – Ready for re-review. SB – Refactored evaluator, using thermodynamic fluctuation formula for gradients, something else. Working on manuscripts. DD – Touch base about scaling out evaluator / drafting proposed approach? SB – Pretty tied up the next few weeks, and internet has been spotty. DD – I’ll start drafting my thoughts on confluence and will touch base with you when you’re more available.
MT – Mostly just continuing to iterate on some PRs. Attended RDKit UGM. Writing up system spec. JW – Anything useful out of UGM? MT – Ntohing too surprising. GL gave a nice “state of the rdkit” talk, talked about funding models. Mentioned OpenFF’s model WRT sustainability.
DD – Submitted protein fragments torsiondrives – Required figuring out which torsions to drive/which structures to use. Chugging through torsiondrives. Prepared datasets for Maat and Rufa, waiting on DR to make dataset adhere to standards. Maat is working to add CMILES on submitted molecules. PRP set up infrastructure for autoscalers (!!!!!!) Benchmarking call coming up this week. JH is preparing some scripts, I’m also preparing a big-picture plan. Will ask DH and JH for review before we discuss. DH – GT set up a call with pharma partners on the 23rd. I’ll be presenting there, will include some content from DD’s presentation. DD – Anything in particular I can prepare for this? DH – Not sure. I’ll let you know later as I’m drafting.
JW – Hypernetlabs will provide a one-pager about security details and such of running on Galileo. I’ll ask for them to have this ready for the 23rd.
JW – PB – Finished PR for Topology.to_file(format='pdb', coords) Specced out project for reliability of loading PDB/molecules based on limited info Working with JM on torsion barrier height calculation and WBO harvesting. Will reach out to DD and TG for review on those.
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