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Commits on Mar 11, 2025

• cartridge: expose sanitize options to mol_from_ctab (#8326)

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  greglandrum

  and

  Greg Landrum

  authored
  35c8c54

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Commits on Mar 8, 2025

• Feat/use draw color in drawString() (#8334)

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  greglandrum

  authored
  fe5ccb7

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Commits on Mar 6, 2025

• Adds linker style zipping (#8289)

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  bp-kelley

  and

  Brian Kelley

  authored
  cad6962

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Commits on Mar 5, 2025

• Revert "Fixes #5134 (#5136)" (#8319)

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  greglandrum

  authored
  28db5d7

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Commits on Mar 4, 2025

• Fixes #8304 (#8316)

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  greglandrum

  and

  ricrogz

  authored
  b40f99e

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• amend declaration (#8302)

  ricrogz

  authored
  c8d55d4

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• apply query adjustments when makeAtomsGeneric is enabled (#8315)

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  greglandrum

  authored
  b64aea5

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Commits on Mar 3, 2025

• Fix the way carbon is handed in cleanupOrganometallics() (#8301)

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  greglandrum

  and

  ptosco

  authored
  1727ffd

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Commits on Feb 26, 2025

• bump to InChI 1.07.3 (#8300)

  greglandrum

  authored
  144c1f2

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Commits on Feb 25, 2025

• Make MaeWriter to throw on errors. (#8297)

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  ricrogz

  authored
  1292984

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• Fix memory leaks (#8298)

  jones-gareth

  authored
  aa22040

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Commits on Feb 24, 2025

• Option for standard atom colours with highlighting (#8294)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  81cc5bc

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• trimethylcyclohexane chirality error (#8272)

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  tadhurst-cdd

  authored
  2dbf838

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• fix inchi conversion leak 1 (#8291)

  ricrogz

  authored
  55dc5c7

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Commits on Feb 21, 2025

• try adding a CI job to build the minimallib docker image (#8290)

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  greglandrum

  authored
  cfffa8d

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• Fix buffer size in pickersCLI.cpp (#8282)

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  al42and

  authored
  b90b937

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Commits on Feb 20, 2025

• Expose basinThresh to the python layer (#8283)

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  nmaeder

  authored
  718b0b9

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• Throw error when V2000 coords are out of range (#8269)

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  bp-kelley

  and

  greglandrum

  authored
  2a57deb

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• mem fixes (#8276)

  ricrogz

  authored
  1a67fef

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• Tweak mol fragmenter (#8277)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  ed4a442

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Commits on Feb 19, 2025

• export the targets with a python dependency to a different config file (#7914)

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  rvianello

  authored
  560d5ad

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Commits on Feb 15, 2025

• Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  4eb1ea9

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• MolDraw2D: add separate colors for atom and bond annotations (#8249)

  greglandrum

  authored
  7311390

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Commits on Feb 14, 2025

• Rascal left some high atomic numbers in the output SMARTS (#8247)

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  3 peopleauthored
  b0083cc

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• revert default to JavaScript-based exceptions (#8270)

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  ptosco

  and

  ptosco

  authored
  932208d

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Commits on Feb 13, 2025

• When ignoring tetrahedral chirality for inchi, case on degree, not valence (#8266)

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  pechersky

  authored
  b9f7d47

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• Rascal: Add option to specify minimum clique size directly. (#8248)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  343b069

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• Fixes Github #7901 (#8264)

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  greglandrum

  authored
  1891a26

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• Restore functionality of the MinimalLib Dockerfile

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  ptosco

  and

  ptosco

  authored
  cdeeb2c

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Commits on Feb 12, 2025

• Fixes #8256 (#8257)

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  ricrogz

  authored
  5596179

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Commits on Feb 10, 2025

• Fixes #8250 (#8254)

  greglandrum

  authored
  c7169eb

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Commits on Feb 6, 2025

• Implements #8222 adds react_idx (index of reactant) to product atoms (#8231)

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  bp-kelley

  authored
  a7deb6f

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• Use GetUniqueCombinations_new instead of GetUniqueCombinations (#8214)

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  bertiewooster

  authored
  103b22d

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Commits on Jan 31, 2025

• Option to put padding round elements of reaction. (#8216)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  249ff92

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Commits on Jan 30, 2025

• Fixes #5134 (#5136)

  greglandrum

  authored
  8691c58

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