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Add determine_bond_orders kwarg to Sire-RDKit conversion function. - #465

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lohedges merged 1 commit into
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fix_464
Aug 26, 2026
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Add determine_bond_orders kwarg to Sire-RDKit conversion function.#465
lohedges merged 1 commit into
develfrom
fix_464

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@lohedges lohedges commented Aug 26, 2026

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This PR closes #464 by adding a determine_bond_orders kwarg to the RDKit conversion layer, allowing a user to skip the RDKit bond order inference, which can be slow for large molecules.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added bug Something isn't working recursion Related to work with Recursion labels Aug 26, 2026
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lohedges merged commit 35efd4a into devel Aug 26, 2026
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lohedges deleted the fix_464 branch August 26, 2026 16:37
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[BUG] Make determining bond orders during RDKit conversion optional

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