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fix #292#297

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skinnider merged 4 commits intomasterfrom
mas/prior-invalid-smiles
Mar 3, 2026
Merged

fix #292#297
skinnider merged 4 commits intomasterfrom
mas/prior-invalid-smiles

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@skinnider
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Fix for issue #292, which occurs when tabulate_molecules and write_structural_prior_CV are run with different versions of rdkit.

@skinnider skinnider requested a review from seungchan-an March 1, 2026 15:20
@seungchan-an
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Confirmed that the filtering works as intended -- invalid SMILES only within the mass window are correctly identified and removed.
As an optional improvement, since this change serves as a safeguard against potential rdkit version inconsistencies, it may be helpful to log a warning only when invalid SMILES are actually removed (e.g., len(invalid_idx) > 0).

@skinnider
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Sounds reasonable. Can you implement that @seungchan-an?

@skinnider skinnider merged commit ee2f943 into master Mar 3, 2026
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2 participants