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Report dimer RMSD using panel #55

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merged 3 commits into from
Nov 9, 2023
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SimonBoothroyd
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@SimonBoothroyd SimonBoothroyd commented Nov 9, 2023

Description

This PR is a possible alternative to #52 that uses itables for interactive dimer energy reporting.

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  • Ready to go

@SimonBoothroyd SimonBoothroyd mentioned this pull request Nov 9, 2023
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codecov bot commented Nov 9, 2023

Codecov Report

Merging #55 (431a00d) into main (092e2fe) will not change coverage.
The diff coverage is 100.00%.

❗ Current head 431a00d differs from pull request most recent head 1381ff6. Consider uploading reports for the commit 1381ff6 to get more accurate results

@SimonBoothroyd
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https://panel.holoviz.org/reference/widgets/Tabulator.html could also be an option:

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@jthorton
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jthorton commented Nov 9, 2023

Woow this is awesome much better than a static output lets take either over #52! Maybe we could include some way to search for dimers as well or maybe even smarts patterns similar to mols2grid?

@SimonBoothroyd SimonBoothroyd changed the title Report dimer RMSD using itables Report dimer RMSD using panel Nov 9, 2023
@SimonBoothroyd
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Maybe we could include some way to search for dimers as well or maybe even smarts patterns similar to mols2grid?

I think that would be awesome but would probably also need something a bit more custom! Given how useful mols2grid is though mols2table would probably be worth it!

@SimonBoothroyd SimonBoothroyd marked this pull request as ready for review November 9, 2023 13:16
@SimonBoothroyd SimonBoothroyd enabled auto-merge (squash) November 9, 2023 13:16
@SimonBoothroyd SimonBoothroyd enabled auto-merge (squash) November 9, 2023 13:16
@SimonBoothroyd SimonBoothroyd enabled auto-merge (squash) November 9, 2023 13:22
@SimonBoothroyd SimonBoothroyd merged commit c2a172a into main Nov 9, 2023
@SimonBoothroyd SimonBoothroyd deleted the sortable-dimer-tables branch November 9, 2023 13:26
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2 participants