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Commits on Mar 12, 2020

• Fix atom highlighting in notebook PNGs (#3000)

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  greglandrum

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  c683b82

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• adds a one-liner for getting a vector of random smiles for a molecule (#3002)

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  greglandrum

  authored
  1dc9ac3

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Commits on Mar 11, 2020

• add EnableSubstructMatchRendering and DisableSubstructMatchRending (#2998)

  hsiaoyi0504

  authored
  3d28ded

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Commits on Mar 10, 2020

• Update azure-pipelines.yml (#2997)

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  greglandrum

  authored
  a6219ef

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• 2ddrawenhancements2931 (#2979)

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  3 peopleauthored
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Commits on Mar 9, 2020

• Fix a hang when trying to read mols from a directory not a file on linux (#2983)

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  4c1ea25

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• Atom Features (#2988)

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  thegodone

  authored
  34e96e2

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Commits on Mar 7, 2020

• Enable larger ring matches in SMARTS expressions (#2981)

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  d-b-w

  authored
  3b6dfb0

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Commits on Mar 6, 2020

• ScaffoldNetwork rearrangements (#2985)

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  greglandrum

  authored
  fe745cf

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Commits on Mar 5, 2020

• add add_hs() and remove_hs() to JS wrappers (#2986)

  greglandrum

  authored
  494c28d

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• Remove redudant (and case sensitive) files

  

  Brian Kelley

  committed
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Commits on Mar 4, 2020

• Add multithreaded pattern/fp generator (#2973)

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  bp-kelley

  authored
  4c0a99f

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• fix a typo in the scaffold network wrappers and add some tests (#2982)

  greglandrum

  authored
  f616b50

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• Merge branch 'master' of https://github.com/rdkit/rdkit

  greglandrum

  committed
  55f0099

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• Merge branch 'MorseAtomFingerprint'

  greglandrum

  committed
  35c60a2

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• Merge branch 'MorseAtomFingerprint' of https://github.com/thegodone/rdkit into MorseAtomFingerprint

  greglandrum

  committed
  54229e2

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• Update test1.cpp

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  thegodone

  authored
  3ff8eaa

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• Merge branch 'master' into MorseAtomFingerprint

  greglandrum

  committed
  e5b387f

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• Fix build without boost serialization. (#2972)

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  ricrogz

  authored
  14b80ec

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• Update testMolDescriptors.py

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  thegodone

  authored
  013642b

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• Update MorganFingerprints.cpp

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  thegodone

  authored
  74bb9d7

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• Update MorganFingerprints.cpp

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  thegodone

  authored
  f9b15a4

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Commits on Feb 28, 2020

• Description for the data files. (#2975)

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  zhentg

  authored
  ae8e2a1

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Commits on Feb 24, 2020

• A couple additions to the extended Hueckel integration (#2955)

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  greglandrum

  authored
  fcdf086

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Commits on Feb 23, 2020

• Add BCUT 2D descriptors (#2957)

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  bp-kelley

  authored
  96353c3

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Commits on Feb 19, 2020

• Don't switch locales unless really necessary (float/double) (#2958)

  bp-kelley

  authored
  310bb21

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• Tune the tautomer scoring (#2959)

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  greglandrum

  authored
  6f9ba35

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• Fixes #2948 (#2950)

  greglandrum

  authored
  41d1f76

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Commits on Feb 13, 2020

• Include running the documentation tests as part of the CI runs (#2932)

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  greglandrum

  authored
  eb84609

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• Fix a problem with aromatic heteroatom tautomer enumeration (#2952)

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  greglandrum

  authored
  915471a

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Commits on Feb 12, 2020

• Avoid data race warning in SmilesParse.cpp (#2946)

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  skearnes

  authored
  40b9828

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Commits on Feb 11, 2020

• Fixes #2936 (#2938)

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  greglandrum

  authored
  ced45ac

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• Add a scaffold network implementation (#2911)

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  greglandrum

  authored
  f3587ea

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Commits on Feb 9, 2020

• Fix regression introduced by e245349c (#2945)

  cornett

  authored
  c3220f3

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Commits on Feb 5, 2020

• Fixes #2929 (#2934)

  greglandrum

  authored
  3160c46

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