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chore: require rdkit >=2025.09.3 - #2

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anna-charlotte merged 4 commits into
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chore-adjust-rdkit-version
Apr 8, 2026
Merged

anna-charlotte merged 4 commits into
mainfrom
chore-adjust-rdkit-version

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Older RDKit versions (<2025.09.3) can produce inconsistent atom traversal order in MolToSmiles(canonical=False) when new bonds are added to the sr scaffold, causing the atom traversal order in the sr-SMILES to not align with the reactant SMILES for some reactions. The sr-SMILES is still correct though.

This pins rdkit to >=2025.09.3, updates the CI matrix to test the minimum and latest rdkit versions, and updates the test reference data accordingly.

@anna-charlotte
anna-charlotte merged commit e7166a7 into main Apr 8, 2026
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anna-charlotte deleted the chore-adjust-rdkit-version branch April 8, 2026 08:15
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