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feat: add stout qm9, zinc and pubchem evals - #9

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AdrianM0 wants to merge 4 commits into
testsfrom
evals
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feat: add stout qm9, zinc and pubchem evals#9
AdrianM0 wants to merge 4 commits into
testsfrom
evals

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@AdrianM0

@AdrianM0 AdrianM0 commented Jun 1, 2026

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matches=82006
failures=51879
accuracy=61.25%

Summary by CodeRabbit

  • New Features

    • Introduced bluenamer package: deterministic SMILES-to-IUPAC naming tool based on IUPAC Blue Book (2013).
    • Added public API with name(), name_many(), and analyze_smiles() functions.
    • Added CLI with name, batch, and version subcommands supporting JSON output and parallelization.
    • Added optional OPSIN round-trip verification for chemical name validation.
    • Added decision trace and explainability features for naming operations.
  • Documentation

    • Added comprehensive README with installation, API examples, and CLI usage.
  • Tests

    • Added extensive test suite with round-trip verification tests.

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@AdrianM0
AdrianM0 changed the base branch from main to refactor_namer June 1, 2026 04:20
@AdrianM0 AdrianM0 changed the title fix: add stout eval fix: add stout qm9 eval Jun 1, 2026
@AdrianM0
AdrianM0 requested a review from r-fedorov June 1, 2026 07:49
@AdrianM0 AdrianM0 changed the title fix: add stout qm9 eval feat: add stout qm9 eval Jun 3, 2026
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why is Summary by CodeRabbit so wrong? (not related to the eval)

@AdrianM0 AdrianM0 changed the title feat: add stout qm9 eval feat: add stout qm9, zinc and pubchem evals Jun 9, 2026
@AdrianM0

AdrianM0 commented Jun 9, 2026

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why is Summary by CodeRabbit so wrong? (not related to the eval)

don't know!

I pushed now all results of STOUT.

@r-fedorov r-fedorov closed this Jul 10, 2026
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r-fedorov deleted the evals branch July 10, 2026 12:22
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