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Commits on Dec 22, 2023

• Fix 6957 (SpacialScore) (#7000)

  apahl

  authored
  cc36a86

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• fix check (#7002)

  ricrogz

  authored
  76dc14c

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• atropisomer handling added (#6903)

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  tadhurst-cdd

  and

  greglandrum

  authored
  d5d4d19

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Commits on Dec 21, 2023

• [WIP] get deprecation CI working (#7004)

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  greglandrum

  and

  PatrickPenner

  authored
  7a50df2

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Commits on Dec 19, 2023

• Added fingerprints to GeneralizedSubstruct search and extended SWIG wrappers (#6991)

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  jones-gareth

  authored
  31de6b0

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• Change the defaults for the conformer generation to be ETKDGv3 (#6985)

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  greglandrum

  authored
  b6361ae

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Commits on Dec 18, 2023

• Github6968 (#6979)

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  DavidACosgrove

  authored
  fbd548e

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Commits on Dec 16, 2023

• Fixes #6983 (#6984)

  ricrogz

  authored
  9c1d1a8

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• Fixes #6981 (#6982)

  ricrogz

  authored
  3c494e3

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Commits on Dec 13, 2023

• - enable building stubs in both in-tree and out-of-tree builds (#6980)

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  ptosco

  and

  ptosco

  authored
  c43f6d3

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Commits on Dec 12, 2023

• Add in place and multithread support for more of the MolStandardize code (#6970)

  greglandrum

  authored
  c7c9ad3

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Commits on Dec 11, 2023

• Fixes #6975 (#6972)

  greglandrum

  authored
  c9a46b3

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Commits on Dec 10, 2023

• Fixes #6973 (#6974)

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  ricrogz

  authored
  e605bf0

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Commits on Dec 9, 2023

• Fixes #6961 (#6971)

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  greglandrum

  authored
  ce1a90e

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• Update molecular templates headers and drop bond-length tests (#6960)

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  3 peopleauthored
  69e97cf

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Commits on Dec 8, 2023

• drop zlib include (#6966)

  ricrogz

  authored
  93a4715

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Commits on Dec 4, 2023

• Fixes #6945 (#6948)

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  ricrogz

  and

  greglandrum

  authored
  abbad16

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• minilib functions exposure: mmpa (#6902)

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  4 peopleauthored
  4ab18ae

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• fix #6958 (#6959)

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  3 peopleauthored
  9e2bfca

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Commits on Dec 2, 2023

• - fix #6952 (#6953)

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  ptosco

  and

  ptosco

  authored
  f4897a7

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Commits on Dec 1, 2023

• Fixes #6944 (#6950)

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  ricrogz

  authored
  897de1d

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Commits on Nov 30, 2023

• fix build with external coordgen library (#6947)

  ricrogz

  authored
  d86d30e

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• Add Python modules to generate stubs and automatically patch docstrings (#6919)

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  ptosco

  and

  ptosco

  authored
  2b42028

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Commits on Nov 29, 2023

• Some Clang-specific build instructions skip some clang compilers on mac #6941 (#6942)

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  whosayn

  authored
  7a9d807

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• Set squiggle bonds to STEREOANY with stereo atoms (#6877)

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  bp-kelley

  and

  Brian Kelley

  authored
  4200047

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Commits on Nov 28, 2023

• Better lasso highlighting (#6936)

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  DavidACosgrove

  authored
  a868986

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• MolEnumerator: use repeat counts for SRUs when present #6429 (#6938)

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  whosayn

  authored
  fb6219c

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Commits on Nov 24, 2023

• Add multi-threaded versions of some MolStandardize operations (#6909)

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  greglandrum

  authored
  15751b3

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• Add (multithreaded) functions to the fingerprint generators for calculating multiple fingeprints in one call (#6910)

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  greglandrum

  authored
  57d2fd2

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• Segfault in JSONToMols when "commonchem" is an int #6890 (#6940)

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  whosayn

  authored
  c245eec

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Commits on Nov 23, 2023

• Fix minimal build, allow building without boost::serialization (#6932)

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  greglandrum

  authored
  8892fb1

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Commits on Nov 22, 2023

• Fixes #5819 (#6897)

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  greglandrum

  authored
  a2ecd67

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• Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896)

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  greglandrum

  authored
  16d2842

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• chore: update .gitignore (#6922)

  e-kwsm

  authored
  c4b7306

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Commits on Nov 21, 2023

• Removing stereoatoms requires removing CIS/Trans stereo flags (#6901)

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  bp-kelley

  and

  Brian Kelley

  authored
  ee8c35a

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