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Commits on Jun 9, 2024

• - avoid inconsistency between V2K and V3K MDL output wrt isotopic labelling of R groups (neither should be isotopically labelled) (#7504)

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  ptosco

  and

  ptosco

  authored
  a7e1f30

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Commits on Jun 8, 2024

• Allow creation of an empty forcefield (#7494)

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  nmaeder

  and

  greglandrum

  authored
  685e781

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Commits on Jun 7, 2024

• Shrink the tautomeric zone for the v2 hash of things like imines (#7502)

  greglandrum

  authored
  93e8a74

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• Allow wedged double and aromatic bonds (#7495)

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  greglandrum

  authored
  8c27805

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Commits on Jun 5, 2024

• Favor nonwedged bonds in kekulization (#7456)

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  greglandrum

  and

  rvianello

  authored
  c40fb87

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Commits on Jun 4, 2024

• install atrop header (#7487)

  ricrogz

  authored
  67ef181

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• Dclv fix (#7480)

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  RPirie96

  and

  greglandrum

  authored
  c651ca6

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Commits on May 31, 2024

• fix: Add aromatic aluminium token (#7428)

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  iwyoo

  authored
  fbad8f7

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• Fixes #7438 (#7474)

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  greglandrum

  authored
  ba5f43f

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Commits on May 30, 2024

• Remove unnecessary wrapped pointers (#7465)

  bp-kelley

  authored
  2a1f488

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• MaeWriter: handle the R group label property and update the Maestro property prefixing (#7454)

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  ricrogz

  authored
  9a9eacc

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Commits on May 28, 2024

• Allow the substruct library to be deleted when refcount goes to 0 (#7462)

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  bp-kelley

  and

  greglandrum

  authored
  3a4a744

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Commits on May 25, 2024

• Allow disabling output of dative bonds to SMILES (#7384)

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  greglandrum

  authored
  2bc3a2d

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Commits on May 24, 2024

• Expose the property pickle options to SWIG (#7448)

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  greglandrum

  authored
  18eb648

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• Fix a python 3.12 compatibility issue (#7450)

  rvianello

  authored
  b5041c3

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Commits on May 23, 2024

• Handle query atoms and bonds in SWIG wrappers (#7431)

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  3 peopleauthored
  930c7d6

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Commits on May 17, 2024

• Expose a couple of additional functions to Python (#7444)

  greglandrum

  authored
  db95278

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Commits on May 16, 2024

• Fixes #7153 (#7441)

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  ricrogz

  authored
  a9b7881

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• Fixes #7434 (#7446)

  greglandrum

  authored
  748f36f

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• Fixes #7367 (#7426)

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  ricrogz

  authored
  bedd58e

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• Fixes #7375 (#7381)

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  ricrogz

  authored
  d71e821

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Commits on May 13, 2024

• a couple of additional cleanups (#7432)

  greglandrum

  authored
  3457c1e

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Commits on May 10, 2024

• Cleanup: Force field (#7406)

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  AnnaBruenisholz

  and

  greglandrum

  authored
  d315e24

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Commits on May 9, 2024

• Update MinimalLib for Function Exposure: runReactants (#7210)

  syedzayyan

  authored
  c2369f9

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• Make CXSMILES writer use the default conformer ID (#7415)

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  greglandrum

  authored
  6bc3aa4

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• allow static builds to work with clang and no coordgen (#7416)

  greglandrum

  authored
  4e0c7d4

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• fix a lifetime bug Andrew Dalke identified (#7408)

  greglandrum

  authored
  a64ab4e

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Commits on May 8, 2024

• Prefer wedging ring bonds around atropisomers (#7373)

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  greglandrum

  authored
  18d1ff5

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Commits on May 7, 2024

• No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)

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  tadhurst-cdd

  and

  greglandrum

  authored
  a2b149a

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• Expose replaceAtomWithQueryAtom to Python (#7380)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  f48c874

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• fix location of MolFileSterechem.h (#7420)

  tadhurst-cdd

  authored
  9386481

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Commits on May 5, 2024

• deprecations for the 2024.09 release (#7398)

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  greglandrum

  authored
  34e5569

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• C sharp rascal mcs wrapper (#7390)

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  3 peopleauthored
  7ec4661

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Commits on May 3, 2024

• Fix #7311: problem with InChI for phosphinic acid (#7419)

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  greglandrum

  authored
  31f1195

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• Wedge bond from atrop error (#7355)

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  tadhurst-cdd

  authored
  757d3ed

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