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Allow user to force stereo inference #388

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merged 2 commits into from
Feb 12, 2025
Merged

Allow user to force stereo inference #388

merged 2 commits into from
Feb 12, 2025
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This PR is a companion to OpenBioSim/sire#290, which exposes the force_stereo_inference kwarg on BioSimSpace.Convert.toRDKit(). This has been tested via Sire itself.

  • 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 permission to release this code under the GPL3 license: [y]

@lohedges
Allow user to force stereo inference. [ref OpenBioSim/sire#287]

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@lohedges lohedges added bug Something isn't working exscientia Related to work with Exscientia labels Feb 11, 2025
@lohedges lohedges requested a review from mb2055 February 11, 2025 15:53
@lohedges
Need to wrap boolean property map option.

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@lohedges lohedges temporarily deployed to biosimspace-build February 12, 2025 09:35 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build February 12, 2025 09:35 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build February 12, 2025 09:35 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build February 12, 2025 09:35 — with GitHub Actions Inactive
mb2055
mb2055 reviewed Feb 12, 2025
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All good 👍

@lohedges lohedges merged commit b12baa4 into devel Feb 12, 2025
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@lohedges lohedges deleted the fix_sire_287 branch February 12, 2025 14:06
lohedges added a commit that referenced this pull request Feb 12, 2025
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Backport fix from PR #388. [ci skip]

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@lohedges lohedges mentioned this pull request Feb 12, 2025
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Merge pull request #389 from OpenBioSim/backport_388

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Backport fix from PR #388
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