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@kdinkla kdinkla commented Jan 14, 2025

Introduces new query methods for the PatCID data:

  • Deprecates the existing chemistry functions. All existing functionality is covered by the new ones.
  • Introduces querying with SMARTS as well.
  • Uses the new (to be released) orchestrator task for querying the knowledge database.

Signed-off-by: DKL <dkl@zurich.ibm.com>
@kdinkla kdinkla requested a review from dolfim-ibm January 14, 2025 10:46
@dolfim-ibm dolfim-ibm changed the title feat: Chemistry Queries for PatCID2 feat!: Chemistry Queries for PatCID2 Jan 17, 2025
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mergify bot commented Jan 17, 2025

Merge Protections

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@dolfim-ibm dolfim-ibm merged commit 32bcf5c into main Jan 17, 2025
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@dolfim-ibm dolfim-ibm deleted the refactor/chemistry-queries branch January 17, 2025 12:42
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3 participants