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Enhance MolMole downloader with metadata integration#3

Merged
dmzio merged 2 commits intomainfrom
codex/verify-downloader-script-functionality
Oct 28, 2025
Merged

Enhance MolMole downloader with metadata integration#3
dmzio merged 2 commits intomainfrom
codex/verify-downloader-script-functionality

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@dmzio
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@dmzio dmzio commented Oct 28, 2025

Summary

  • extend the downloader to pull MolMole repository annotations, copy MOL files, and populate labels.json with structure metadata
  • update the evaluator to consume multiple ground-truth SMILES values from the enriched labels
  • expand downloader and evaluator tests to cover the new metadata workflow and alternative SMILES matches

Testing

  • uv run --no-project --python .venv/bin/python -m pytest

https://chatgpt.com/codex/tasks/task_e_68ffedac29a8832fb5a74371eac0e7d6

@dmzio dmzio merged commit 83ef491 into main Oct 28, 2025
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@dmzio dmzio deleted the codex/verify-downloader-script-functionality branch October 28, 2025 12:51
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