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Commits on Nov 29, 2023

• 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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• Remove boost::regex support #6817 (#6913)

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  whosayn

  authored
  ab7b8dd

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Commits on Nov 18, 2023

• fix duplicate SPS #6928 (#6930)

  vfscalfani

  authored
  2a68050

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Commits on Nov 15, 2023

• switch to catch2 v3 (#6898)

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  greglandrum

  authored
  2957ab4

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Commits on Nov 14, 2023

• Deprecate some of the ancient python-based ML code (#6891)

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  greglandrum

  authored
  dd2ffd3

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• Used const reference to prevent copying in PositionVariationOp::getVariationCounts() (#6906) (#6907)

  whosayn

  authored
  abe991a

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Commits on Nov 12, 2023

• Fixes #6887 - issue where stereogroups could overwrite each other (#6892)

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  bp-kelley

  and

  Brian Kelley

  authored
  c2dd50f

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Commits on Nov 11, 2023

• Enable chemist-friendly depiction of R-groups (#6866)

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  ptosco

  and

  ptosco

  authored
  08cc963

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Commits on Nov 10, 2023

• MakeScaffoldGeneric isotope removal (#6855)

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  dehaenw

  authored
  b58b8f1

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• Fixes #6816 (#6827)

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  ptosco

  and

  ptosco

  authored
  36deaef

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• Allow building DetermineBonds without YAeHMOP support (#6885)

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  greglandrum

  authored
  74e2d2d

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• cmake cleanup (#6814)

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  greglandrum

  authored
  f797113

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Commits on Nov 9, 2023

• Update CI, remove some warnings (#6882)

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  greglandrum

  authored
  63c7e85

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• RGD: Fix doEnumeration true for cores that are not bundles (#6857)

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  jones-gareth

  authored
  1c33f1a

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• Add support for writing chirality and stereo in MaeWriter (#6810)

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  rachelnwalker

  authored
  7e8c4ef

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Commits on Nov 6, 2023

• Fixes for canonicalization, and stereochemistry (#6743)

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  tadhurst-cdd

  and

  greglandrum

  authored
  d7c01af

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Commits on Nov 4, 2023

• Fix build error when serialization is off. (#6867)

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  vslashg

  authored
  049bff2

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Commits on Nov 3, 2023

• Switch over to using pytest to run the python tests (#5916)

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  greglandrum

  and

  ricrogz

  authored
  ab152a4

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Commits on Nov 1, 2023

• support generalized substructure search in the SubstructLibrary (#6835)

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  greglandrum

  authored
  908e47c

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Commits on Oct 28, 2023

• Fix stereo bond corruption on RGD. (#6832)

  jones-gareth

  authored
  81e9cb2

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• fix unclosed resource (#6846)

  ricrogz

  authored
  f463ae4

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Commits on Oct 25, 2023

• Fixes #6017 (#6825)

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  greglandrum

  authored
  4a69bc3

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Commits on Oct 24, 2023

• Remove redundant argument and variable `hasCoreDummies` (#6779) (#6786)

  MarioAndWario

  authored
  173f548

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Commits on Oct 23, 2023

• Fixes #6309 (#6824)

  greglandrum

  authored
  c496928

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Commits on Oct 22, 2023

• remove the deprecated python MolStandardize implementation (#6819)

  greglandrum

  authored
  086d2de

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