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Fix mgf database creation from invalid SMILES#279

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joewandy merged 1 commit intoupdatesfrom
codex/fix-failing-unit-test-in-test_linked_ms1_ms2_creation
Jun 4, 2025
Merged

Fix mgf database creation from invalid SMILES#279
joewandy merged 1 commit intoupdatesfrom
codex/fix-failing-unit-test-in-test_linked_ms1_ms2_creation

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@joewandy joewandy commented Jun 4, 2025

Summary

  • guard against malformed SMILES strings when converting to a formula
  • skip database entries with invalid SMILES

Testing

  • pytest -q

https://chatgpt.com/codex/tasks/task_e_683f8b7fdbe88326aa6844802b4221ed

@joewandy joewandy merged commit cd306dc into updates Jun 4, 2025
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@joewandy joewandy deleted the codex/fix-failing-unit-test-in-test_linked_ms1_ms2_creation branch June 4, 2025 00:06
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