Add docs for manual stats calculations outside of plots - #215
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The cinnabar.stats module exposes are wide range of deviation and correlation metrics, see the API documentation for a complete list.Below you have a list of the acceptable strings, maybe having them here together with the meaning of the acronym could be helpful?
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Would be good to link to the API docs too.
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Titles sizes seem off - I think "loading RBFE Results" should be the same size, if not bigger than "Available Metrics"?
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Thanks both, added a table linking the short-hand name to the function and a description and added a link to the API docs but had to change to myst-nb to get it to work.
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get_relative_dataframe()returns aDataFrameof every directly simulated edge together with the corresponding experimental ΔΔG derived from the absolute experimental values, the dataframe is also grouped and sorted by thesourcecolumn to make computing metrics for a particular method straightforward.
Maybe break into two sentences.
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Thanks good old copy-paste mistakes!
hannahbaumann
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Thanks @jthorton lgtm, just left some small comments. Some of the senteces in the docs are quite long, maybe some of the comma separations could also be separate sentences?
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Good point, though I want to avoid explaining this in every tutorial. How about linking to the FEMap API tutorial?
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I think I'd want to at least say "This data contains a mixture of experimental values, and calculated values generated via two different methods". Relying on linking out to another page for that much information can often serve as more of a distraction than anything else.
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hannahbaumann
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Thanks, lgtm, just the small spelling mistake!
IAlibay
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Overall lgtm, but it would be good to do the one thing re: what the OpenFE data contains. Nothing too verbose just "experimental data + 2 sets of calculated data generated via two different methods".
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Description
Fixes #188 with new docs on calculating the metrics reported in scatter plots manually using the helper dataframe functions.
Drafted by me and refined by Claude
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