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Commits on Dec 20, 2024

• Add section `How to Build RDKit Documentation Locally` (#8120)

  bertiewooster

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  5ab780d

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Commits on Dec 19, 2024

• bump the max runtime for the slower CI builds to 120 minutes (#8122)

  greglandrum

  authored
  25ca619

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• - str_to_c() should initialize len to 0 even if memory allocation fails (#8112)

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  ptosco

  and

  ptosco

  authored
  1cd5b24

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Commits on Dec 18, 2024

• allow specified chiral features to SSS match unspecified features (#8115)

  greglandrum

  authored
  e77d4e3

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• normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter (#8107)

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  3 peopleauthored
  74fc77f

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• Use endian-aware read/write for length of string. (#8105)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  e589f17

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• SynthonSearch synth check (#8109)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  ce35b3c

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Commits on Dec 17, 2024

• Avoid unnecessary matching (#8111)

  nrontsis

  authored
  e640915

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Commits on Dec 16, 2024

• Fixes #8096 (#8104)

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  greglandrum

  authored
  5aed3d8

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Commits on Dec 15, 2024

• Fixes #1670 (#8093)

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  greglandrum

  authored
  6dce5d4

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• Fixes #8092 (#8094)

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  greglandrum

  authored
  a4cdf5d

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Commits on Dec 14, 2024

• Add drawMols3D() and improve documentation for IPythonConsole (#8083)

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  greglandrum

  authored
  b7de058

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• Fix empty results bug. (#8099)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  736e309

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• Add Molecular Interaction Fields (#7993)

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  3 peopleauthored
  c90cee9

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Commits on Dec 13, 2024

• Allow fragments of aromatic rings to match in RascalMCES (#8088)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  6db3f98

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Commits on Dec 12, 2024

• Synthon search fp bug (#8086)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  403cd55

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• fixes #8060 (#8087)

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  greglandrum

  authored
  607912a

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• Make sure that loggers can be enabled, disabled, captured and tee'd from MinimalLib (#7962)

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  ptosco

  and

  ptosco

  authored
  a6654c4

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• avoid that map::at() throws an exception in case atomColourPalette includes neither 6 nor -1 (#8085)

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  ptosco

  and

  ptosco

  authored
  4431fb7

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• Fixes #8065 (#8066)

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  ricrogz

  and

  greglandrum

  authored
  c01ca64

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Commits on Dec 11, 2024

• Resolve clashing atom labels in 2D drawing (#8074)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  578b56a

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Commits on Dec 10, 2024

• document H atoms in SMARTS (#8081)

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  greglandrum

  authored
  281f6c8

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Commits on Dec 9, 2024

• update docs (#8080)

  greglandrum

  authored
  4e320d9

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• Handle DOS files in SynthonSpaceSearch (#8075)

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  3 peopleauthored
  d985a44

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• Fix #4570 Segfault on Property Getters/Setters (#8042)

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  bp-kelley

  authored
  bd85b29

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Commits on Dec 6, 2024

• Getting Started with Contributing to RDKit (#7813)

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  8 peopleauthored
  090dba9

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Commits on Dec 5, 2024

• chore: update .gitignore (#8055)

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  e-kwsm

  authored
  5407a3f

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Commits on Nov 30, 2024

• Fix #8027 (#8031)

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  ptosco

  and

  ptosco

  authored
  bd82897

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• updated Morgan fingerprint generation to remove warnings (#8053)

  mvisani

  authored
  7beee94

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Commits on Nov 29, 2024

• Synthon fingerprint search (#8025)

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  3 peopleauthored
  bbac292

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Commits on Nov 28, 2024

• Improve doc string for ParseAbbreviations in python wrapper. (#8049)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  8b7f773

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• Synthon space2 (#8048)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  43229cf

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• Remove explicit default constructor from Compute2DCoordParameters (#8046)

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  d-b-w

  authored
  0032252

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• [fix] issue #7572, precondition rootAtAtom if more than one fragment exists (#7811)

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  3 peopleauthored
  64fcea7

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Commits on Nov 26, 2024

• fixing the doc string in the shape alignment code (#8040)

  brje01

  authored
  e66be93

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