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Commits on Sep 3, 2024

• - Expose multicolor highlights to MinimalLib (#7787)

  ptosco

  authored
  e4f4644

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• Speed up boost vector iterators (#7719)

  bp-kelley

  authored
  d8e3eab

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• use make_unique (#7771)

  greglandrum

  authored
  cf5b567

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Commits on Aug 31, 2024

• update cmake syntax (#7778)

  ricrogz

  authored
  b72c494

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Commits on Aug 30, 2024

• Fix typo in 4.5.0--4.6.0 sql upgrade script (#7775)

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  esiaero

  authored
  0be09f8

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Commits on Aug 29, 2024

• Add callbacks to the multithreaded mol suppliers (#7763)

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  greglandrum

  authored
  9dc263b

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• Fix aliasing bug in MultithreadedSDMolSupplier and move GeneralFileReader to v2 API (#7761)

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  greglandrum

  authored
  90c5334

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Commits on Aug 28, 2024

• Fixes #7501 dative bonds in cdxml (#7757)

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  bp-kelley

  authored
  b1b7fb1

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• Fix drawing of 2 colour wedges. (#7760)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  9aa77ac

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Commits on Aug 26, 2024

• Adds HasPropWithValue Pickler (#7692)

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  bp-kelley

  and

  greglandrum

  authored
  fa0463a

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• fix vectToString such that it outputs valid JSON (#7749)

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  ptosco

  and

  ptosco

  authored
  ce4a288

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• Fixes #7725 (#7728)

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  greglandrum

  and

  ptosco

  authored
  0f4f6fd

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Commits on Aug 25, 2024

• add useChirality flag to SaltRemover (#7758)

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  JuniorSen

  authored
  5275952

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Commits on Aug 23, 2024

• Allow atom map numbers to be ignored when generating canonical SMILES (#7732)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  df3403f

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• Don't do the fancy merging of solid wedges and bond lines for triple … (#7738)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  4c8b277

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• JSMol, where the underlying RWMol is stored as a unique_ptr, is now complemented by JSMolShared, where the underlying RWMol is stored as ROMOL_SPTR; both classes inherit from JSMolBase (#7744)

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  ptosco

  and

  ptosco

  authored
  752e9e8

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• Code cleanup, minor refactoring and typos (#7742)

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  ptosco

  and

  ptosco

  authored
  ac19430

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• expose two additional boolean flags for mol creation to MinimalLib (CFFI, JS), assignChiralTypesFromMolParity and makeDummiesQueries, both defaulting to false (#7743)

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  ptosco

  and

  ptosco

  authored
  6ad31c6

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Commits on Aug 22, 2024

• Reduce code duplication in ff (#7715)

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  nmaeder

  authored
  e1cd9f6

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Commits on Aug 21, 2024

• Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)

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  nmaeder

  authored
  168b111

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• New contribs for DG (#7711)

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  nmaeder

  authored
  a45d4d9

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• restore the ability to build RDKit_minimal.js after #7700 (#7734)

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  ptosco

  and

  ptosco

  authored
  3568879

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Commits on Aug 16, 2024

• Some cmake cleanup work (#7720)

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  greglandrum

  authored
  67f507a

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• doc: fix -Wdocumentation-html (#7721)

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  e-kwsm

  authored
  b340eb9

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Commits on Aug 13, 2024

• fix RDKitEquals strategy of gmol_consistent and greaction_consistent (#7695)

  rvianello

  authored
  62e3b98

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• refactor MolStandardize::PipelineOptions::allowEmptyMolecules (#7699)

  rvianello

  authored
  add896f

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• Remove Descriptors as a dependency of many other RDKit libraries (#7700)

  Show description for b166305
  

  greglandrum

  and

  ptosco

  authored
  b166305

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• only test InChI functionality if it was built into JS MinimalLib (#7706)

  Show description for 1bd39b2
  

  ptosco

  and

  ptosco

  authored
  1bd39b2

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Commits on Aug 10, 2024

• Add support for building the CFFI lib without InChI (#7698)

  ankane

  authored
  5771d9c

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• Make sure angleconstraints only take angles between 0 and 180 degrees. (#7688)

  nmaeder

  authored
  0be2c3a

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Commits on Aug 6, 2024

• Removes call to debugMol that logs to std::err (#7690)

  bp-kelley

  authored
  3d972a9

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Commits on Aug 2, 2024

• Fixes #7675 (#7680)

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  greglandrum

  authored
  1790de8

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Commits on Aug 1, 2024

• Fixes #7674 (#7681)

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  greglandrum

  authored
  86f197c

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Commits on Jul 30, 2024

• Extend RDKit::MolStandardize with a validation and standardization Pipeline (#7582)

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  rvianello

  and

  greglandrum

  authored
  3f7caf0

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Commits on Jul 25, 2024

• Fix some missing headers when doing "make install" (#7667)

  Show description for 138bdc8
  greglandrum

  authored
  138bdc8

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