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Release v2.2.10

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@github-actions github-actions released this 21 Apr 21:01
· 112 commits to main since this release
  • bugfix: graft source molecules (e.g., a standalone glycan PDB fetched for grafting) are no longer subjected to glycan chainID/segname/resid reassignment; the original chainIDs and resids are preserved so that activate() can correctly locate the source segment by its original chainID
  • bugfix: graft donor residues now go into a dedicated psfgen segment (e.g., NG01) instead of being mixed into the protein segment; the segname is computed from the target chain and existing glycan count, consistent with the base molecule glycan naming convention
  • bugfix: graft bond patch segnames now correctly reference the base molecule's psfgen segnames; receiver-side residues are looked up via res_segname_map, donor-side residues use the graft's dedicated segname (graft_segname), eliminating stale source-PDB chainID references in patch commands
  • test: added test_graft_segname_and_link_segnames to tests/unit/test_objs/test_graft.py covering the full segname/resid pipeline for a glycan graft
  • test: added tests/unit/test_molecule/test_graft_molecule.py — integration tests using real PDB structures (4b7i chain C glycan grafted onto 1gc1 chain G protein) verifying activation counts, graft_segname assignment, and link segname correctness end-to-end through the AsymmetricUnit pipeline