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Commits on Jul 8, 2025

• Merge branch 'rdkit:master' into master

  csecker

  authored
  64321ce

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Commits on Jul 4, 2025

• ChemDraw Document and read/write support for the RDKit (#8620)

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  3 peopleauthored
  58c21ba

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Commits on Jul 3, 2025

• Fixes #8524 (#8619)

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  greglandrum

  authored
  db010e2

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• Revert "ChemDraw Document and read/write support for the RDKit (#8539)" (#8618)

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  greglandrum

  authored
  969b1aa

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• ChemDraw Document and read/write support for the RDKit (#8539)

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  3 peopleauthored
  f8fde2f

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Commits on Jun 27, 2025

• Make assignCIPLabels Ctrl+c interruptable (#8589)

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  ricrogz

  authored
  d523c6d

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Commits on Jun 26, 2025

• feed dummy perpendicular point for cross product to prevent zero error in normalization during atropisomer chirality, fixes #8602 (#8603)

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  pechersky

  authored
  12f3f88

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Commits on Jun 25, 2025

• Fixes the problems with wiggly bonds and EnumerateStereoisomers from #8508 (#8598)

  greglandrum

  authored
  05be387

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• - expose the onlyWedgeFlags parameter to SWIG ClearSingleBondDirFlags (#8600)

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  ptosco

  and

  ptosco

  authored
  42a2874

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• Fixed out of bounds vector access in GetGeodesicMatrix (#8601)

  ndickson-nvidia

  authored
  0d9bd15

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Commits on Jun 24, 2025

• Small cleanups of the MMFF94 code (#8593)

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  greglandrum

  and

  ptosco

  authored
  f4012ab

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Commits on Jun 16, 2025

• Update createStereoGroup to accept bond list (#8587)

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  paconius

  authored
  284012b

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Commits on Jun 15, 2025

• CIP labeler: attempt to resolve "easy" stereo centers first (#8582)

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  ricrogz

  authored
  d570dee

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• Fixes #8471 (#8585)

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  greglandrum

  authored
  7b9c1a9

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Commits on Jun 12, 2025

• docs update to fix stale issue (#8581)

  Mblakey

  authored
  6645d35

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• bump maeparser to 1.3.3 (#8580)

  ricrogz

  authored
  0ce4600

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Commits on Jun 6, 2025

• Fixes #8559 (#8560)

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  greglandrum

  authored
  00a9dc4

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• Fixes #8284 (#8556)

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  bp-kelley

  and

  greglandrum

  authored
  a6890ba

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Commits on Jun 5, 2025

• Some cleanup of the xyz2mol code (#8567)

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  greglandrum

  authored
  dcd317b

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• update to win-2022 for CI (#8571)

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  greglandrum

  authored
  d9dd143

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• Cpp enumerate stereoisomers (#8563)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  9f446b1

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Commits on Jun 3, 2025

• Synthon space bad chiral count (#8550)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  79403df

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Commits on Jun 1, 2025

• allow nested parentheses in tokens (#8553)

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  tadhurst-cdd

  authored
  8393e26

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Commits on May 27, 2025

• fix a problem with stereogroups involving bonds and getMolFrags() (#8558)

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  greglandrum

  authored
  21d694e

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• Support Ctrl+C in determineBondOrders (#8557)

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  ricrogz

  authored
  1feddc1

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• Fix irritating warning when DrawMolMCHLasso compiled. (#8540)

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  DavidACosgrove

  authored
  b418f59

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• Update python def of MolToSVG (Fix #7497) (#8331)

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  yishutu

  authored
  18d4d65

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Commits on May 25, 2025

• Fixes #8527 (#8542)

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  paconius

  authored
  1147bcb

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• replace incorrect Freetype cmake flags with correct ones (#8543)

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  ptosco

  and

  ptosco

  authored
  f7a3bfe

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Commits on May 24, 2025

• Add missing default values to docker-compose configuration (#8544)

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  ptosco

  and

  ptosco

  authored
  6533bbf

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• rdkit-targets.cmake now uses cmake package names for external libraries instead of absolute paths (#8552)

  KevKeating

  authored
  2a6307b

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Commits on May 23, 2025

• Explicitly construct an emscripten::val object with allow_raw_pointers() policy before setting a JS object key to a raw pointer value (#8555)

  ptosco

  authored
  f3cd17b

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• allow limiting the number of stereo groups to process (#8541)

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  tadhurst-cdd

  authored
  0c70360

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Commits on May 22, 2025

• Add a "time out" to determineBondOrders (#8548)

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  ricrogz

  authored
  c6f3391

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• Avoid a large number of warnings when building MinimalLib with emscripten (#8545)

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  ptosco

  and

  ptosco

  authored
  73a7378

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