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Commits on Oct 22, 2024

• Updates to the Docs/Book directory (#7942)

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  greglandrum

  authored
  fe6e239

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• Add to Cookbook "Include a Bond Index" recipe and image (#7939)

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  bertiewooster

  authored
  f29dd30

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Commits on Oct 21, 2024

• Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777)

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  johnmay

  authored
  2553cfc

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Commits on Oct 19, 2024

• Documentation updates (#7933)

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  greglandrum

  authored
  cf29f08

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• Only save the most recent CIP rank for sorting (#7932)

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  scal444

  authored
  5402525

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Commits on Oct 18, 2024

• Fixes #7929 (#7930)

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  ricrogz

  and

  greglandrum

  authored
  077493b

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• Fixes #7044 (#7137)

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  pechersky

  and

  greglandrum

  authored
  ad4ee83

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Commits on Oct 17, 2024

• Update close_stale_issues.yml (#7925)

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  greglandrum

  authored
  5cc2314

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• FindPython Development.Module instead of Development (#7881)

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  pechersky

  authored
  470df8c

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• Sort CIP entries in place using a lightweight wrapper, only sort tied entries (#7911)

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  scal444

  authored
  5d84045

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Commits on Oct 16, 2024

• Fixes #7699 (#7904)

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  greglandrum

  authored
  df51a2d

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• auto-close stale issues and PRs (#7920)

  greglandrum

  authored
  0f67ae6

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Commits on Oct 11, 2024

• Fix canonicalization of stereogroups (#7041)

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  tadhurst-cdd

  and

  greglandrum

  authored
  0de215a

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• Optimize Butina Clustering for Performance and Expand API (#7892)

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  evasnow1992

  authored
  4bffa95

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• Fixes #7873 (#7885)

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  bp-kelley

  and

  greglandrum

  authored
  0909d75

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• Do the announced deprecations (#7910)

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  greglandrum

  authored
  a7404cd

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Commits on Oct 10, 2024

• [IterateCIPRanks] Precompute neighbor indices and counts, sort them together for each atom (#7889)

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  scal444

  authored
  875596e

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• Additional compatibility updates for commutator/negator settings for operator @= (#7834)

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  esiaero

  authored
  bd79893

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• Fix some more mem errors in 2024.09.1 (#7899)

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  ricrogz

  authored
  0164ac7

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• Fix inversion of stereo with canonicalizeConformer (#7878)

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  greglandrum

  authored
  315939f

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• Prevent SIGSEGV in SplitMolByPDBResidues (#7880)

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  timpalpant

  and

  Timothy Palpant

  authored
  e66f3f3

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• expose preset color palettes to MinimalLib through JSON (#7853)

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  ptosco

  and

  ptosco

  authored
  39fbc8b

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Commits on Oct 7, 2024

• Update `PUBCHEMSHAPE_URL` and remove patch code (#7900)

  eunos-1128

  authored
  070f07c

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• Restore "oops, exponential is a pain" code snippet in the RGD algorithm (#7898)

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  ptosco

  and

  ptosco

  authored
  4140f95

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Commits on Oct 6, 2024

• Another performance improvement in CIP labelling (#7854)

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  d-b-w

  authored
  c1de3ae

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Commits on Oct 5, 2024

• Use smart pointer for bits. (#7884)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  07bcf45

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• Improve Morgan Fingerprint Performance (#7862)

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  scal444

  authored
  0345c2e

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• expose three ROMol methods which were not previously exposed to SWIG wrappers (#7895)

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  ptosco

  and

  ptosco

  authored
  23aaf51

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Commits on Oct 3, 2024

• Fix some mem errors in 2024.09.1 (#7867)

  ricrogz

  authored
  ea7f51f

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• Use smart pointer for buffer. (#7883)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  42008de

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• fix #7782 (#7783)

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  ptosco

  and

  ptosco

  authored
  7aca92b

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• [CI]: temporarily be explicit about using the macos-12 image (#7882)

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  greglandrum

  authored
  bc0020f

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Commits on Oct 1, 2024

• Simple speed up for CIPLabeler (#7826)

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  d-b-w

  authored
  a4fe959

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• Gitignore fix (#7861)

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  PatrickPenner

  authored
  1f3c092

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• Fix RDKit Year (#7863)

  ricrogz

  authored
  d9254ae

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