All pull requests

Pull requests

• Use QCP method in superimpose()

  #988·padix-key opened Nov 1, 2026Member·

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  1

• perf(structure): faster lDDT coordinate selection -- 37% less time

  #987·dexhunter opened Oct 30, 2026·

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• Copy unit-cell metadata when stacking atom arrays

  #986·swf1996120 opened Oct 29, 2026·

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  1

• Preserve inter-residue bond order in PDBx reader

  #985·swf1996120 opened Oct 29, 2026·

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  1

• Reject stacking atom arrays with unequal bond topology

  #984·swf1996120 opened Oct 29, 2026·

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  1

• Validate integer residue identifiers

  #982·swf1996120 opened Oct 29, 2026·

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• Reject non-integer BondList input

  #980·swf1996120 opened Oct 29, 2026·

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• Preserve explicit inter-residue bond orders in PDBx

  #977·antonsoo opened Oct 29, 2026·

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  1

• Raise when two SD records share a name

  #976·Tiereonna opened Oct 28, 2026·

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  1

• Write chem_comp and chem_comp_atom alongside chem_comp_bond

  #973·xrobin opened Oct 26, 2026·

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• perf(structure): vectorize RDF distance calculation and add automatic cell list heuristic

  #972·kokhlo opened Oct 22, 2026·

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  1

• Parse text CIF files in Rust

  #970·rchauhan9 opened Oct 16, 2026·

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  1

  24

• Handle special symmetry positions in get_assembly() and get_unit_cell()

  #961·padix-key opened Oct 14, 2026Member·

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  1

• Write CONECT records for bonds between residues differing in insertion code

  #946·haeganm opened Sep 17, 2026·

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  7

• fix(structure): reject atom-to-self bonds in BondList and chem_comp_bond writer

  #884·haoyu-haoyu opened Apr 14, 2026Contributor·

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  1

  8

• Disallow redundant bonds in BondList

  #829·Linford24 opened Sep 12, 2025·

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  9

• Add pandas-style query functionality to AtomArray and AtomArrayStack objects

  enhancement
  #815·Croydon-Brixton opened Jul 20, 2025Contributor·

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  10

• Add gallery example for profile alignments

  #692·padix-key opened Nov 4, 2024Member·

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• Mol2 and XYZ File Parsers

  #418·entropybit opened Aug 31, 2022Contributor·

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  29

• [WIP] Optional brute force approach for RDF calculation

  #315·padix-key opened May 18, 2021Member·

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