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CREST Adapter#807

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calvinp0 wants to merge 145 commits into
mainfrom
crest_adapter
Open

CREST Adapter#807
calvinp0 wants to merge 145 commits into
mainfrom
crest_adapter

Honor explicit multiplicity over spin-agnostic SMILES/InChI perception

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GitHub Advanced Security / CodeQL succeeded Jul 6, 2026 in 4s

14 new alerts

New alerts in code changed by this pull request

  • 1 warning
  • 13 notes

Alerts not introduced by this pull request might have been detected because the code changes were too large.

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Annotations

Check warning on line 44 in arc/constants.py

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Code scanning / CodeQL

Variable defined multiple times Warning

This assignment to 'bohr_to_angstrom' is unnecessary as it is
redefined
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before this value is used.

Check notice on line 16 in arc/job/adapters/ts/kinbot_test.py

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Code scanning / CodeQL

Module is imported with 'import' and 'import from' Note

Module 'arc.job.adapters.ts.kinbot_ts' is imported with both 'import' and 'import from'.

Check notice on line 58 in arc/job/adapters/ts/kinbot_test.py

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Code scanning / CodeQL

Empty except Note

'except' clause does nothing but pass and there is no explanatory comment.

Check notice on line 59 in arc/scripts/pipe_worker.py

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Code scanning / CodeQL

Unused global variable Note

The global variable '_diagnostics_logged' is not used.

Check notice on line 12 in arc/settings/settings.py

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Code scanning / CodeQL

Unused import Note

Import of 'shutil' is not used.

Check notice on line 349 in arc/settings/settings.py

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Code scanning / CodeQL

Unused global variable Note

The global variable 'kinbot_uma_settings' is not used.

Check notice on line 405 in arc/settings/settings.py

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Code scanning / CodeQL

Unused global variable Note

The global variable 'KINBOT_PYTHON' is not used.

Check notice on line 68 in arc/tckdb/adapter.py

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Code scanning / CodeQL

Unused import Note

Import of 'ArtifactSidecarMetadata' is not used.
Import of 'SidecarMetadata' is not used.

Check notice on line 3585 in arc/tckdb/adapter.py

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Code scanning / CodeQL

Empty except Note

'except' clause does nothing but pass and there is no explanatory comment.

Check notice on line 15 in arc/tckdb/adapter_test.py

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Code scanning / CodeQL

Module is imported with 'import' and 'import from' Note

Module 'unittest' is imported with both 'import' and 'import from'.

Check notice on line 30 in arc/tckdb/adapter_test.py

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Code scanning / CodeQL

Unused import Note

Import of 'ArtifactUploadOutcome' is not used.
Import of 'UploadOutcome' is not used.

Check notice on line 4646 in arc/tckdb/adapter_test.py

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Code scanning / CodeQL

Unused local variable Note

Variable ts_baseline_smiles is not used.

Check notice on line 7362 in arc/tckdb/adapter_test.py

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Code scanning / CodeQL

Module imports itself Note

The module 'arc.tckdb.adapter_test' imports itself.

Check notice on line 7831 in arc/tckdb/adapter_test.py

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Code scanning / CodeQL

Unused local variable Note

Variable n_frames is not used.