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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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• Stop using raw pointers in the canonicalization interface (#8990)

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  greglandrum

  and

  AnnaBruenisholz

  authored
  e786ca2

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• Small fix in ring stereo/canonicalization (#8962)

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  ricrogz

  authored
  a8a00a1

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Commits on Dec 9, 2025

• Add extract mol fragment api (#8811)

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  5 peopleauthored
  70540c2

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Commits on Dec 8, 2025

• Improve `DetermineBonds` and `DetermineBondOrders` performance (#8888)

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  ChiCheng45

  and

  greglandrum

  authored
  2d25752

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Commits on Dec 4, 2025

• Allow Hs to be ignored in the RMSD alignment functions (#8976)

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  greglandrum

  authored
  436ecbe

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• strip whitespace from embedParametersToJSON() (#8989)

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  greglandrum

  authored
  af4e6c0

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Commits on Dec 3, 2025

• Minor clean up in SMILES Writing double bond canonicalization (#8971)

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  ricrogz

  authored
  39c4083

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• some optimizations of AlignPoints() (#8987)

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  greglandrum

  authored
  6e331ac

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• Convert graphmolMolOpsTest to catch2 (#8978)

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  ricrogz

  authored
  22a9814

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Commits on Dec 2, 2025

• allow h removal to be skipped in ShowFeats.py (#8986)

  greglandrum

  authored
  9e073b8

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Commits on Nov 29, 2025

• Embed Parameters to JSON (#8977)

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  nmaeder

  authored
  bc4fffd

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Commits on Nov 27, 2025

• add more benchmarking (#8878)

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  bddap

  authored
  2adf521

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• stop ignoring confId in CalcMolDescriptors3D() (#8967)

  greglandrum

  authored
  aa7e649

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• Valence error in scsr temlates for nitro and metal complexes (#8969)

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  tadhurst-cdd

  authored
  48e563e

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