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Commits on Feb 12, 2024

• Fixes #7140 (#7150)

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  greglandrum

  authored
  716b38a

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Commits on Feb 9, 2024

• fixing issue 5890 (#7152)

  lounsbrough

  authored
  4b78547

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Commits on Feb 7, 2024

• [v2 API] reaction parsers (#7138)

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  greglandrum

  authored
  09aa009

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• fix a memory overwrite (#7147)

  greglandrum

  authored
  5b89586

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• restore the header installation (#7143)

  ricrogz

  authored
  4391869

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Commits on Feb 6, 2024

• Fixes #7023 (#7136)

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  ricrogz

  authored
  3058ec4

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• Fixes #7131 (#7132)

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  ricrogz

  authored
  d4fa4c5

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• Support atropisomers in the conformer generator (#7098)

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  greglandrum

  authored
  6bede68

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• require SWIG 4.1+ at cmake config time (#7139)

  rvianello

  authored
  b5a301a

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• Add a 'force' option to MolStandardizer::Uncharger (#7088)

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  rvianello

  authored
  06d2e2e

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• Fix a pathological slow case with the new getMolFrags() (#7121)

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  greglandrum

  authored
  21b9ba1

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• expose EmbedParameters::coordMap to Python (#7086)

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  greglandrum

  and

  ptosco

  authored
  9fb7d03

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Commits on Feb 4, 2024

• Fixes #7128 (#7129)

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  ricrogz

  authored
  8dae48b

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• Sanitize parameter for LoadSDF (#7019) (#7020)

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  christophhillisch

  authored
  53faa4a

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Commits on Feb 3, 2024

• Fixes #7122 (#7126)

  greglandrum

  authored
  d1b9331

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Commits on Feb 2, 2024

• [v2 API] MRV parsers (#7110)

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  greglandrum

  authored
  634fd14

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• Adds a new function to sanitize the components of a reaction like molecules (#7116)

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  greglandrum

  authored
  aa4602f

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• v2 API for the molecule CDXML parser (#7113)

  greglandrum

  authored
  e771242

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• Fixes #7123 (#7124)

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  ricrogz

  authored
  8d6e6aa

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Commits on Feb 1, 2024

• Fixes #5499 (#7118)

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  greglandrum

  authored
  52bc6b3

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• Fixes #7115 (#7117)

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  bp-kelley

  and

  Brian Kelley

  authored
  eef5aa6

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Commits on Jan 31, 2024

• support sanitization of reaction product templates (#7095)

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  greglandrum

  authored
  3f1a4b1

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• chore: fix blog link to new blog location (#7103)

  pechersky

  authored
  b1ea2bf

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Commits on Jan 30, 2024

• remove deprecated packages from rdkit.ML (#7107)

  greglandrum

  authored
  f1d4c2b

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• Lipinski Rule of 5 was incorrectly described. (#7055)

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  KollinRT

  authored
  aaab587

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• fix several warnings originating from the swig wrappers (#7063)

  rvianello

  authored
  25b7dbf

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• Compatibility with pathlib.Path (#7100)

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  PatrickPenner

  authored
  19aff7f

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Commits on Jan 28, 2024

• Add v2 API to FileParsers (#7077)

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  greglandrum

  authored
  fbb1e6b

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Commits on Jan 26, 2024

• update font md5 sum (#7096)

  greglandrum

  authored
  14c18d4

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Commits on Jan 25, 2024

• Fixes #7028 (#7091)

  greglandrum

  authored
  f1fd4dd

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• Fixes #7076 (#7092)

  greglandrum

  authored
  b9a3451

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• fragmentation of mol loses any sgroups (#7056)

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  tadhurst-cdd

  and

  greglandrum

  authored
  eb2606d

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Commits on Jan 24, 2024

• refactoring of MolStandardize validation module (#7085)

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  rvianello

  authored
  b3cb9ca

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Commits on Jan 23, 2024

• Fix Mol block parser by resetting atomic number to 0 for COMPOSITE_OR query atoms (#6349) (#6768)

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  MarioAndWario

  authored
  643a356

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• fixes #7083 (#7084)

  greglandrum

  authored
  efd7922

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