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Fix rotamer shuffle when repairing PDB structures pre-repack. - #206

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fix/mutate-fill-missing-atoms

Jun 4, 2026

Merged

Fix rotamer shuffle when repairing PDB structures pre-repack. #206
mtessmer merged 2 commits into
mainfrom
fix/mutate-fill-missing-atoms

Commits on May 19, 2026
- Standarize nataa ICs and PDBs to CCD. Fix rotamer shuffle in mutate when missing atoms. Fix loss of protonation state when mutating. Add tests and test data.
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- bump version
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