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Commits on Feb 29, 2024

• V2 API for the MolSuppliers (#7168)

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  greglandrum

  authored
  3a27ca2

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Commits on Feb 28, 2024

• Fixes #7078 (#7155)

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  greglandrum

  and

  ricrogz

  authored
  01ec60a

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Commits on Feb 27, 2024

• switch the TFD code to use a fingerprint generator (#7187)

  greglandrum

  authored
  c626dd0

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Commits on Feb 25, 2024

• - avoid a warning during installation of Python packages into (#7191)

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  ptosco

  authored
  6e62d7e

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• Improve output of debugMol (#7172)

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  greglandrum

  authored
  8b8ae15

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Commits on Feb 24, 2024

• Don't reset computed properties if already empty (#7188)

  rachelnwalker

  authored
  4fa6c65

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• Adding missing headers in ReactionParser.h (#7163)

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  tgaudin

  authored
  0c445f4

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• update cookbook, draw molecule with atom indices (#7173)

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  nbehrnd

  authored
  b4a7be9

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• - added a few optional configurable parameters to the MinimalLib Dockerfiles (all have defaults) (#7182)

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  ptosco

  and

  ptosco

  authored
  b8908f3

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Commits on Feb 22, 2024

• fix a problem with reading older pickles (#7180)

  greglandrum

  authored
  b2606f5

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• Fix #7157 (#7166)

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  ptosco

  and

  ptosco

  authored
  a4c9ef9

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• Fixes #7064 (#7141)

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  ricrogz

  authored
  ae4a7db

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• fix leaks and add a test (#7178)

  ricrogz

  authored
  34a2203

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Commits on Feb 17, 2024

• fix: add PandasTools support for pandas 2.2 (#7165)

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  AAriam

  and

  ptosco

  authored
  20de583

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• C sharp failing to build (#7160)

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  jones-gareth

  authored
  7f5b19d

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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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