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Commits on May 10, 2024

• Update AvalonTools.cpp

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  moriya

  authored
  61d07ec

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Commits on May 9, 2024

• Update MinimalLib for Function Exposure: runReactants (#7210)

  syedzayyan

  authored
  c2369f9

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• Make CXSMILES writer use the default conformer ID (#7415)

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  greglandrum

  authored
  6bc3aa4

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• allow static builds to work with clang and no coordgen (#7416)

  greglandrum

  authored
  4e0c7d4

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• fix a lifetime bug Andrew Dalke identified (#7408)

  greglandrum

  authored
  a64ab4e

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Commits on May 8, 2024

• Prefer wedging ring bonds around atropisomers (#7373)

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  greglandrum

  authored
  18d1ff5

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Commits on May 7, 2024

• No coords atropisomers - fix smiles output of atrop wedges after reordering (#7418)

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  tadhurst-cdd

  and

  greglandrum

  authored
  a2b149a

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• Expose replaceAtomWithQueryAtom to Python (#7380)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  f48c874

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• fix location of MolFileSterechem.h (#7420)

  tadhurst-cdd

  authored
  9386481

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Commits on May 5, 2024

• deprecations for the 2024.09 release (#7398)

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  greglandrum

  authored
  34e5569

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• C sharp rascal mcs wrapper (#7390)

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  3 peopleauthored
  7ec4661

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Commits on May 3, 2024

• Fix #7311: problem with InChI for phosphinic acid (#7419)

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  greglandrum

  authored
  31f1195

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• Wedge bond from atrop error (#7355)

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  tadhurst-cdd

  authored
  757d3ed

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Commits on May 2, 2024

• Fixes #7300 (#7413)

  greglandrum

  authored
  a7ac25c

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Commits on Apr 30, 2024

• Prevent the normalization of conjugated cations from applying to the oxime oxygen (#7403)

  rvianello

  authored
  187d2ca

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Commits on Apr 29, 2024

• Allow any bond (smiles ~) recognition in CDXML (#7363)

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  3 peopleauthored
  9764f70

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• extend mol_to_smiles mol_to_cxsmiles to support optional non-isomeric output (#7395)

  rvianello

  authored
  38162c2

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Commits on Apr 28, 2024

• Fixes #7378, raw docstring to escape null chars (#7379)

  pechersky

  authored
  cb5f999

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• Revert "fix #7221 (#7230)" (#7387)

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  ptosco

  and

  ptosco

  authored
  614b365

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• Include header for boost::numeric_cast (#7389)

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  cho-m

  authored
  08e4ffe

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• Code/PgSQL: Fix Pointer vs Datum (#6733)

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  df7cb

  authored
  779a9e5

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• Fix performance issue in PR 7327 (#7391)

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  ricrogz

  authored
  a085df4

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Commits on Apr 27, 2024

• fixes typo in minilib: MolToCXSmiles should have read MolToSmiles (#7388)

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  ptosco

  and

  ptosco

  authored
  a0f274c

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• Allow reapplyMolBlockWedging() to restore the original wedging regardless the bond type (#7386)

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  rvianello

  authored
  15eaad4

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Commits on Apr 24, 2024

• Restore mono build (#7377)

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  jones-gareth

  authored
  5d034e3

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• Fix the Uncharger 'force' option w/ non-neutralizable negatively charged sites (#7382)

  rvianello

  authored
  24aba69

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Commits on Apr 23, 2024

• fixes bug with overly large count_bounds (#7368)

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  greglandrum

  authored
  2548171

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Commits on Apr 21, 2024

• Cleanup of Code/DataStructs (#7365)

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  AnnaBruenisholz

  and

  greglandrum

  authored
  a06c921

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Commits on Apr 19, 2024

• Fixes github 7331 (#7352)

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  greglandrum

  authored
  4f5d641

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• Revert "Support handling atropisomers without coordinates (#7301)" (#7370)

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  greglandrum

  authored
  848b57f

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• Support handling atropisomers without coordinates (#7301)

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  tadhurst-cdd

  and

  greglandrum

  authored
  2159594

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Commits on Apr 18, 2024

• Added JSON parameters to MinimalLib get_(cx)?sm(ile|art)s() functions (#7194)

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  3 peopleauthored
  2bb8952

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Commits on Apr 12, 2024

• increase allowed CI time for the UBSAN build; (#7354)

  greglandrum

  authored
  a087cfd

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• Correct unbranched alkane SMARTS to match the description given (#7255)

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  3 peopleauthored
  f7fb104

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Commits on Apr 11, 2024

• Fixes problem from discussion 7317 (#7345)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  3d550bc

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