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Add test to validate preservation of SDF stereochemistry #373

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merged 1 commit into from
Dec 4, 2024

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@lohedges lohedges commented Dec 4, 2024

This PR is a companion to OpenBioSim/sire#261. It adds a unit test to confirm that SDF stereochemistry is preserved when creating RDKit molecules via Sire from input that was loaded from SDF. These tests could be included in Sire, but it doesn't use RDKit as a runtime dependency. Also, I want to add some other tests (in a later PR) that also confirm that parameterisation works as expected. (This will likely be marked as slow, so only run on release, or locally.)

  • 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 lohedges requested a review from mb2055 December 4, 2024 11:50
@lohedges lohedges temporarily deployed to biosimspace-build December 4, 2024 11:50 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 4, 2024 11:50 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 4, 2024 11:50 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 4, 2024 11:50 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build December 4, 2024 12:48 — with GitHub Actions Inactive
@lohedges lohedges merged commit b136f91 into devel Dec 4, 2024
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@lohedges lohedges deleted the fix_sire_261 branch December 4, 2024 16:30
lohedges added a commit that referenced this pull request Dec 4, 2024
lohedges added a commit that referenced this pull request Dec 4, 2024
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