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Commits on Mar 7, 2026

• Fix issue #98 (#99)

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  maabuu

  authored
  1a5f26a

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Commits on Feb 9, 2026

• Bump version

  maabuu

  authored
  7e580ca

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• Fix organic cofactors being included in protein (#97)

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  cloverzizi

  authored
  ec6fa94

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Commits on Dec 5, 2025

• Fixes config files no longer working (#95)

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  ahasson

  and

  maabuu

  authored
  f1a61ab

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Commits on Nov 30, 2025

• Loading bug fix (#94)

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  maabuu

  authored
  b3b80ae

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Commits on Nov 29, 2025

• Add MIT license

  maabuu

  authored
  18f9af5

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• Bump version from 0.6.0 to 0.6.1

  maabuu

  authored
  e5ea7ba

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• Support loading ligands from PDB files (#93)

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  maabuu

  authored
  355fa0e

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Commits on Nov 12, 2025

• Optimize added hydrogens positions (#92)

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  maabuu

  authored
  cc03982

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• Add notes on energy ratio (#91)

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  maabuu

  authored
  7eb9679

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Commits on Nov 11, 2025

• New names for energy ratio check outputs (#90)

  maabuu

  authored
  e629897

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• Fill with explicit hydrogens and add second ratio (#89)

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  maabuu

  authored
  482a458

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• Add python 3.14 (#88)

  maabuu

  authored
  a770e0c

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• Add stubs (#86)

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  maabuu

  authored
  ab0f608

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• Add no radicals check (#87)

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  maabuu

  authored
  b9a5f18

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• Fix docs notebook build (#85)

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  maabuu

  authored
  e497841

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Commits on Nov 10, 2025

• Fix docs pipeline (#84)

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  maabuu

  authored
  52d7595

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Commits on Oct 15, 2025

• Catch impossible bounds error (#81)

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  maabuu

  authored
  a1a399b

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Commits on Sep 1, 2025

• Add configuration to compare molecular poses without receptor (#78)

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  maabuu

  authored
  ef889db

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• Upgrade versions of pre-commit tools (#79)

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  maabuu

  authored
  8820727

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Commits on Aug 6, 2025

• Add fast configs without energy ratio test (#76)

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  maabuu

  authored
  10a3eba

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Commits on Jul 13, 2025

• Make project PEP 561 and PEP 735 compliant (#72)

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  maabuu

  authored
  192b65c

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Commits on Jul 1, 2025

• Update workflows and maintain tests (#70)

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  maabuu

  authored
  13bbbf0

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• Fix for #67: set types in distance geometry table (#68)

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  Dunni3

  and

  maabuu

  authored
  bf95280

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• Expose `num_threads` parameter (#69)

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  padix-key

  and

  maabuu

  authored
  7651aa0

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Commits on May 30, 2025

• Use v9

  maabuu

  committed
  1a3b9d8

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Commits on May 27, 2025

• Bug fix

  maabuu

  committed
  82c7938

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Commits on May 26, 2025

• Add test for issue 67

  maabuu

  committed
  83dbd4e

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Commits on May 8, 2025

• Bump version

  maabuu

  authored
  a5f96f1

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• Check path to files

  maabuu

  committed
  3750517

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Commits on May 7, 2025

• Set default to single thread (#66)

  maabuu

  authored
  84e93f4

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• Add parallel processing (#65)

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  maabuu

  authored
  5080c8e

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Commits on Apr 16, 2025

• Bump version

  maabuu

  committed
  4cd64bd

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• Terminal conjugated bonds in distance geometry checks (#63)

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  chmnk

  and

  Maria Kadukova

  authored
  96cb955

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Commits on Apr 5, 2025

• Catch atom valence error

  maabuu

  committed
  48e3542

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