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openfe_benchmarks/results/submissions/2026_02_10_Sage_2.3.0_rbfes/data/gather.py
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Here is an updated submission readme and maybe a first submission.
You'll notice that currently the README describes one ddG and one dG per submission. Does that make sense, or will it be more like the data structure currently for Sage 2.3.0 on Zenodo. If one gathered ddG and dG are expected, how will the format be standardized? The files currently compiled for the different partial charges have headers in different orders.
It would be great if we can make a
BenchmarkResultclass to (1) validate contents with pytest and (2) allow users to browse data and pythonically pull and compare. I don't know about you but looking through QCADS is a pain and there's barely a reason that I need to.