BW – I told LW what we had discussed re: asking chodera lab for requirements and proceeding with small dataset.
JW – I confirmed with lead team that OFFTK/QCSubmit isn’t planning on being updated to handle metals right now, so this should use RDKit + QCFractal directly.
BW – Ok to use OpenEye instead of RDkit?
JW – Yeah, only if needed though.
Total AWS costs for Nov were $52 (including both YDS and evaluator CI) - This is great.
JW – No objections, LW’s approval is all that’s needed.
Lipid maps/nrp
BW – Going well, talked with BP and told him that I’d be starting medium mols and that he could run large ones. I started medium workers and memory utilization is low, so I’m working on getting good worker sizes.
BW – BP asked me about manager setup and I sent him our env and dataset+compute tag names. I asked if he could start computing the large set. No word back from him yet.
JW – Interested to hear what you end up finding regarding resource requirements.
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