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Like *Label, *ChemicalStructure is a new special, expects a SMILES and will use CDK Depict (Toolforge) to visualize the chemical structure in 2D #2309

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merged 1 commit into from
Oct 26, 2023

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@egonw egonw commented Jul 23, 2023

Fixes #1427

Description

Added some more Scholia logic to "recognize" *ChemicalStructure columns and then expects a SMILES (canonical or isomeric) and will use the Toolforge CDK Depict instance to display the 2D structure. The column gets renamed to * structure (like with *Description).

image

Caveats

There is a change (like with *Label) that we accidentally use if for something other than SMILES (rare, I expect).

Check any of the following which apply:

  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
  • This change requires a documentation update
    • I have made corresponding changes to the documentation
  • This change requires new dependencies (please list)

Testing

The patch uses this new functionality on the taxon page:

Checklist

  • I have commented my code, particularly in hard-to-understand areas
  • My changes generate no new warnings
  • I have not used code from external sources without attribution
  • I have considered accessibility in my implementation
  • There are no remaining debug statements (print, console.log, ...)

@egonw egonw added enhancement some suggestions to improve Scholia visualization the way query results are rendered labels Jul 23, 2023
@fnielsen fnielsen added the needs rebasing label for pull requests that are sent back for rebasing on the latest master (by author or other) label Oct 25, 2023
…d will use CDK Depict (Toolforge) to visualize the chemical structure in 2D
@egonw egonw removed the needs rebasing label for pull requests that are sent back for rebasing on the latest master (by author or other) label Oct 25, 2023
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egonw commented Oct 25, 2023

Rebasing done.

@fnielsen fnielsen merged commit 59c26fa into WDscholia:master Oct 26, 2023
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egonw commented Oct 28, 2023

Awesome, thanks!

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SMILES rendering in tables as SVG using CDK Depict
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