add filtered transformations tab - Githubissues

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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add filtered transformations tab #118

Closed glass-w closed 3 years ago

glass-w commented 3 years ago

Description

Addresses #109.

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] Create new "Filtered transformations" tab for the dashboard.
[x] Make sure the "Filtered transformations" tab contains the correctly labelled reliable transforms.
[x] Add a command-line flag that specifies how many std errors to use for filtering.
[ ] Check descriptions for new "Reliable Transformations" page are sensible.
[ ] Check all output files (CSV, SDF, MOL2, PDB) are correct.

Status

[ ] Ready to go

glass-w commented 3 years ago

@jchodera just a note, for this example I've used nsigma=1 so there is a difference between the unreliable and reliable transformations. Before merging this will be removed and the default nsigma=3 used (see here).