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Commits on Jun 8, 2023

• Deprecate JSMol::is_valid() and JSReaction::is_valid() and return nullptr instead (#6392)

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  ptosco

  and

  Tosco, Paolo

  authored
  13a2c9e

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Commits on Jun 7, 2023

• Optionally expose MCS to JS and extend optional compilation to JSReaction and JSSubstructLibrary (#6409)

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  ptosco

  and

  Tosco, Paolo

  authored
  312fa9a

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• Enable using JSSubstructLibrary without pattern fps (#6431)

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  ptosco

  and

  Tosco, Paolo

  authored
  f9f23a5

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• JS: Implement in-place aromatisation/kekulisation and avoid undesired exception (#6407)

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  ptosco

  and

  Tosco, Paolo

  authored
  96c8279

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Commits on Jun 6, 2023

• Fixes Issue 6437 (#6438)

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  ricrogz

  authored
  3167c06

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• Fixes #6423 (#6424)

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  ricrogz

  authored
  61dad64

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Commits on Jun 3, 2023

• Fixes #6432 (#6433)

  greglandrum

  authored
  7576ab9

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• Fixes #6208 (#6419)

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  ricrogz

  and

  greglandrum

  authored
  134abbb

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Commits on Jun 2, 2023

• fixes #6416 (#6425)

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  ptosco

  and

  Tosco, Paolo

  authored
  a11a9ce

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Commits on May 31, 2023

• Fixes #6316 (#6387)

  greglandrum

  authored
  3068f3b

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• expose some missing CXSmiles flags to python (#6415)

  greglandrum

  authored
  afe243f

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• Fixes #6315 (#6414)

  greglandrum

  authored
  dc60efe

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• Fixes #6395: Move string index appropriately with molfiles (#6402)

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  timothyngo

  authored
  1b8b7d1

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Commits on May 26, 2023

• Fixes #6312: reduces the size of molecule pickles which include atom and bond properties (#6321)

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  greglandrum

  authored
  d4547e2

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Commits on May 25, 2023

• Fixes some issues in the SubstructLibrary JS implementation (#6385)

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  ptosco

  and

  Tosco, Paolo

  authored
  c996d88

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• Fix identical for-loop variable names (#6391)

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  JLVarjo

  authored
  1f7b1ae

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• Optimize GetPropsFromDict: use tags for conversion (#6355)

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  3 peopleauthored
  ef23413

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Commits on May 24, 2023

• expose two missing tags to python (#6372)

  greglandrum

  authored
  fb1f3de

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Commits on May 23, 2023

• Fix #6336 (#6389)

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  greglandrum

  authored
  3b3f613

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• Fixes #5145 (#6379)

  greglandrum

  authored
  c4842af

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• Fixes #6172 (#6388)

  greglandrum

  authored
  41d0139

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• Fix cleanupOrganometallics and reinstate to sanitisation (#6357)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  2d881e0

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Commits on May 18, 2023

• Add optional sortsupport methods to the PostgreSQL GiST indices (#6313)

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  rvianello

  authored
  5039c88

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Commits on May 16, 2023

• CMAKE_INSTALL_PREFIX not honored during installation of the Python Files (#6371)

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  ricrogz

  authored
  c49cdab

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Commits on May 15, 2023

• straightenDepiction should not consider 0-degree rotations as multiples of 60 (#6367)

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  ptosco

  and

  Tosco, Paolo

  authored
  9cbb313

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Commits on May 13, 2023

• postgres cartridge: cleanup a few obsolete build options (#6363)

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  rvianello

  authored
  4f28dfe

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• Add inlines to ForceFieldHelpers header functions (#6356)

  JLVarjo

  authored
  9ef7081

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• - in adjustQueryProperties, avoid dynamic allocation of query atom/bond as it is unnecessary (#6361)

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  ptosco

  and

  Tosco, Paolo

  authored
  10c4f45

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• - when allowRGroups and allowOptionalAttachments are true, bonds connecting R groups to the scaffold should match single or aromatic (#6306)

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  ptosco

  and

  Tosco, Paolo

  authored
  f43c96e

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Commits on May 10, 2023

• take drawOptions into account when exporting structure to xlsx format (#6341)

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  ptosco

  and

  Tosco, Paolo

  authored
  f1d8b06

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• remove the dependency from the deprecated python distutils module (#6339)

  rvianello

  authored
  0302022

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• Fix swig memory leak (#6346)

  jones-gareth

  authored
  e00c2c5

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• add DebugDraw() function (#6340)

  greglandrum

  authored
  f278fc7

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• Added cstdint include (#6338)

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  vedranmiletic

  authored
  f4e929a

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Commits on May 4, 2023

• bump yaehmop version (#6330)

  greglandrum

  authored
  2fba0f5

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