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Fix ring break detection#502

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lohedges wants to merge 2 commits intodevelfrom
fix_ring_break_detection
Open

Fix ring break detection#502
lohedges wants to merge 2 commits intodevelfrom
fix_ring_break_detection

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@lohedges lohedges commented Feb 24, 2026

This PR fixes issues in the detection of ring-breaking and/or size change transformations during molecule merging.

  • 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 added bug Something isn't working cresset Related to work with Cresset labels Feb 24, 2026
@lohedges lohedges deployed to biosimspace-build February 24, 2026 13:10 — with GitHub Actions Active
@lohedges lohedges force-pushed the fix_ring_break_detection branch from 6e1dc43 to 0d46769 Compare February 24, 2026 13:44
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lohedges commented Feb 24, 2026 •
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Wonderful, this is failing on all platforms other than Windows with the following exception:

sympy 1.14.0 has requirement mpmath<1.4,>=1.1.0, but you have mpmath 1.4.0.

It appears that sympy is pulled in by pytorch, i.e. nothing directly to do with us.

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lohedges commented Feb 24, 2026 •
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This has already been reported here with a fix incoming here.

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