fix glycan O1 leaving-atom cleanup for standalone glycans#633
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magnusbauer wants to merge 2 commits intogoogle-deepmind:mainfrom
Open
fix glycan O1 leaving-atom cleanup for standalone glycans#633magnusbauer wants to merge 2 commits intogoogle-deepmind:mainfrom
magnusbauer wants to merge 2 commits intogoogle-deepmind:mainfrom
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Summary
Currently, glycan
O1can be removed during leaving-atom cleanup even when no glycan bond context exists. This incorrectly affects standalone glycans, whereO1should be preserved. This PR makes the cleanup logic bond-aware, soO1is only dropped when glycan bond information indicates that it should be treated as a leaving atom.The
6MJligand in7zdyis one example where this occurs, the same issue applies more generally to standalone glycans containingO1. The image below shows the effect of the change, with the structure before the fix on the left (red) and after the fix on the right (green).Changes
O1O1on standalone glycansO1removal when no glycan bonds are present