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Commits on Jan 23, 2025

• Merge pull request #733 from padix-key/celllist

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Commits on Jan 22, 2025

• Check for finite query coordinates

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• Merge pull request #739 from padix-key/tm-score-fix

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Commits on Jan 20, 2025

• Fix doctest

  padix-key

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• Merge pull request #737 from padix-key/lddt

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• Merge pull request #738 from padix-key/aromatic-bond

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Commits on Jan 18, 2025

• Merge pull request #734 from padix-key/celllist-benchmark

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• Merge pull request #735 from padix-key/tm-score

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Commits on Jan 17, 2025

• Fix bug in TM-score computation for short chains

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• Add generic aromatic bond

  padix-key

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  2b0f6d9

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• Improve error message

  padix-key

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Commits on Jan 14, 2025

• Improve error message

  padix-key

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Commits on Jan 8, 2025

• Merge pull request #730 from davegrays/fix/allow-all-ccd-residues

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• Merge pull request #732 from Croydon-Brixton/feat/allow_setting_entity_id

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Commits on Jan 7, 2025

• Add benchmark

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• future-proof residue info test with missing coord

  davegrays

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Commits on Jan 6, 2025

• propagate allow_missing_coord and add test

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• Merge pull request #699 from padix-key/lddt

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• Support symmetric and masked lDDT

  padix-key

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• Add support for lDDT computation

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• Merge pull request #705 from padix-key/structural-superimpose

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• Add benchmarks

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• Load bonds from file

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• Implement TM score and corresponding superimposition method

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• Allow multiple chains

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• Add remove_gaps() function

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Commits on Jan 5, 2025

• feat: allow setting the label_entity_id in the cif from the atom array, if it is annotated. This is a standard category that comes with CIF files (https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_…

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Commits on Jan 2, 2025

• Merge pull request #2 from Croydon-Brixton/patch-1

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• feat(pdbx): expose flag to allow missing coorindates in get_component

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Commits on Dec 27, 2024

• fix formatting

  davegrays

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• Allow ccd residues with missing coords

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Commits on Dec 24, 2024

• Merge pull request #729 from padix-key/release-fix

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• Fix missing import

  padix-key

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• Merge pull request #728 from padix-key/release-fix

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Commits on Dec 23, 2024

• Fix function signature

  padix-key

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