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Add interactive analysis to change score weights of last caprieval #50

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sverhoeven opened this issue Aug 28, 2023 · 1 comment · Fixed by #51
Closed

Add interactive analysis to change score weights of last caprieval #50

sverhoeven opened this issue Aug 28, 2023 · 1 comment · Fixed by #51

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@sverhoeven
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sverhoeven commented Aug 28, 2023

The results of a haddock3 run can be made more insightful if you can quickly (seconds to minutes) change one of the parameters and see the results of that. This is what I would like to call a interactive analysis from now on.

The simplest and useful interactive analysis @mgiulini could think of is to let the user alter the scoring weights and recalculate the haddock3 score. Weights are parameters starting with w_ in the scoring module, see https://www.bonvinlab.org/haddock3/modules/scoring/emscoring.html . The user should get a form where they can see the current weights, alter them and press a button to start the rescoring.

The recalculated score would be in newly generated capri_ss.tsv and capri_clt.tsv files. On the CLI this would be followed up with running haddock3-analyse to generate all the new plots and html files. However in the webapp we could use the simple result interface (#49) to read the new tsv files.

To rescore we would need the original capri_ss.tsv file and the new weights (and maybe recipe file). These should somehow be given to a new haddock3 command. The new tsv could be stored in the completed run with i-VRESSE/bartender#76 . For example with input file output/12_caprieval_analysis/capri_ss.tsv would result in

  1. output/interactive_analysis/12_caprieval_analysis/capri_ss.tsv or
  2. output/analysis/12_caprieval_analysis_interactive/capri_ss.tsv or
  3. output/analysis/13_interactive_analysis/capri_ss.tsv
  4. output/12_caprieval_analysis/capri_ss.tsv we dont want to change the completed the run, only add files.
@sverhoeven
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To add a form the the result page we can no longer use the report.html generated with haddock3-analyse. We would need React components that can take the capri_*.tsv files and/or plotly JSON as input, see i-VRESSE/haddock3-analysis-components#2 .
We need to compose the report page out of components from the haddock3-analysis-components repo.

To run the interactive analysis we need to interact with a job running service.

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