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Commits on Jan 27, 2026

• CXSMILES: do not add separators for unserializable Substance Groups (#9048)

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  ricrogz

  and

  greglandrum

  authored
  d3d4170

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Commits on Jan 24, 2026

• Transform::SetRotationFromQuaternion takes const. (#9063)

  DavidACosgrove

  authored
  e598f60

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• Fix removing (non)redundant bond dir specs when exporting SMILES (#9066)

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  ricrogz

  authored
  d4641c1

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• Move some more tests over to catch2 (#9058)

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  greglandrum

  authored
  21225e6

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Commits on Jan 19, 2026

• implement hasPrimaryLabel (#9052)

  ricrogz

  authored
  163dd42

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• Fix deprecated literal operators and macro redefinition warnings for modern compilers (#9055)

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  cdvonbargen

  authored
  e5989aa

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• Update deprecation messages for valence methods (#9050)

  philipullmann

  authored
  c8f274f

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• added FABS to test for issue #4364 (#9053)

  tadhurst-cdd

  authored
  14c6681

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Commits on Jan 10, 2026

• Performance improvement: Implement buffered reading for SDMolSupplier (#9010)

  RaulSofia

  authored
  4b92c2f

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Commits on Jan 9, 2026

• Read SD property names till the last '>' (#9047)

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  ricrogz

  authored
  658a1af

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Commits on Jan 8, 2026

• MolAlign: brace-init BestAlignmentParams in wrapper (#9042)

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  pechersky

  authored
  7dec637

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• Check for correctly sized propertylists to avoid dropping molecules (#8921)

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  bp-kelley

  and

  Brian Kelley

  authored
  9558cb8

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• In verbose output, check that the query molecule exists before using it. (#9040)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  cef43e8

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Commits on Jan 7, 2026

• Allow molzip to position fragments when joining them (#9021)

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  greglandrum

  authored
  da08e8d

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Commits on Jan 3, 2026

• Fixes #9033 (#9036)

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  greglandrum

  authored
  e0f3ada

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• Fixes #9020 (#9025)

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  greglandrum

  authored
  f8b6776

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Commits on Jan 2, 2026

• Improve POPCNT optimization flag handling (#9029)

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  wszqkzqk

  authored
  2dda19d

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Commits on Dec 29, 2025

• Github9007 (#9022)

  DavidACosgrove

  authored
  8ef091f

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• atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)

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  pechersky

  authored
  08552e5

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• Allow spaces and special chars in SCSR fullname attrs (#8982)

  tadhurst-cdd

  authored
  0f03609

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• Some more cleaning up in SMILES Writing (#8991)

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  ricrogz

  authored
  1c16a91

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Commits on Dec 24, 2025

• Support serializing/deserializing FP generators to JSON (#9000)

  greglandrum

  authored
  b4164ea

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Commits on Dec 23, 2025

• Fixes #9014 (#9016)

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  ricrogz

  authored
  47f2b7c

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Commits on Dec 22, 2025

• move molzip to its own file (#9013)

  greglandrum

  authored
  d6cf5c4

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• Convert testMolSupplier to catch2 (#9015)

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  ricrogz

  authored
  2921deb

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• Fix sulfonamide SMARTS in fragment descriptors. (#9019)

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  scal444

  authored
  69b7316

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• Fixes Github9009 (#9012)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  4883485

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Commits on Dec 20, 2025

• Shape overlay initial start aligned to principal axes (#8999)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  21b3c4e

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Commits on Dec 15, 2025

• A bunch of modernization of the ShapeHelpers code (#8954)

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  greglandrum

  authored
  dc84967

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Commits on Dec 13, 2025

• Last leak fixes for 2025! (#9006)

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  ricrogz

  authored
  9160ef8

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• convert smiTest1 to catch (#9004)

  ricrogz

  authored
  fa68ea2

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• rename test, convert to catch (#9003)

  ricrogz

  authored
  7c2a6f4

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• Stop writing so many atom properties to cxsmiles (#9002)

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  greglandrum

  authored
  c2e48f4

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Commits on Dec 12, 2025

• Allow adding custom atom and bond matcher functions for substructure searching (#8994)

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  greglandrum

  authored
  ef90a4b

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• Refactor atomVisitOrders and bondVisitOrders in SMILES Writer canonicalization (#8972)

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  ricrogz

  authored
  b6655a1

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