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Write single bonds to chem_comp_bond as fallback#870

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padix-key merged 1 commit intobiotite-dev:mainfrom
padix-key:fallback-bonds
Feb 27, 2026
Merged

Write single bonds to chem_comp_bond as fallback#870
padix-key merged 1 commit intobiotite-dev:mainfrom
padix-key:fallback-bonds

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When calling biotite.structure.io.pdbx.set_structure() with intra-residue bonds being Bond.ANY or Bond.COORDINATION, it will error, as chem_comp_bond has no counterpart for these bond types. With this fix set_structure() will emit a warning and assign a single bond instead.

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codspeed-hq bot commented Feb 20, 2026

Merging this PR will not alter performance

✅ 63 untouched benchmarks


Comparing padix-key:fallback-bonds (4e58775) with main (2018578)

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@padix-key padix-key merged commit 8f348b6 into biotite-dev:main Feb 27, 2026
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