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Commits on Dec 1, 2017

• There is no need to enforce that (i, j) and (k, l) be bonded when setting a i, j, k, l dihedral (#1673)

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  ptosco

  authored and

  greglandrum

  committed
  6655a69

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Commits on Nov 29, 2017

• Fixes #1668 (#1669)

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  greglandrum

  authored and

  bp-kelley

  committed
  d2c6ccb

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Commits on Nov 27, 2017

• Issue 1652 (#1654)

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  coleb

  authored and

  greglandrum

  committed
  8fdb7fb

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• Fix github1657 (#1665)

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  greglandrum

  authored and

  bp-kelley

  committed
  c9c3991

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Commits on Nov 22, 2017

• Dev/substructlibrary docs (#1620)

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  bp-kelley

  authored and

  greglandrum

  committed
  dbd6dd7

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Commits on Nov 18, 2017

• Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

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  mcs07

  authored and

  greglandrum

  committed
  9b90bc3

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Commits on Nov 17, 2017

• Add 2017 UGM into README.md (#1660)

  

  hsiaoyi0504

  authored and

  greglandrum

  committed
  ca3d969

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Commits on Nov 14, 2017

• Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0 (#1635)

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  coleb

  authored and

  greglandrum

  committed
  6eb7102

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• [MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)

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  mwojcikowski

  authored and

  greglandrum

  committed
  dac6504

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Commits on Nov 12, 2017

• Fixing bug in IPythonConsole SVG rendering introduced in 1027d4469545653180fff9a38dc8224bd50e8b0d (#1641)

  

  coleb

  authored and

  greglandrum

  committed
  ef34697

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• Update CPack to create .deb files correctly (#1580)

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  psavery

  authored and

  greglandrum

  committed
  f4767dc

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Commits on Nov 9, 2017

• Fix issue 1650: GetConformerRMSMatrix not working with some conformers removed (#1651)

  

  DrrDom

  authored and

  greglandrum

  committed
  addbda9

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Commits on Nov 7, 2017

• changes required to allow replacing the obsolete __conda_version__ in conda-rdkit (#1644)

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  ptosco

  authored and

  greglandrum

  committed
  aae2e50

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Commits on Nov 2, 2017

• Improved regression test for ETKDG version 2 (#1640)

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  sriniker

  authored and

  greglandrum

  committed
  6106136

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Commits on Oct 31, 2017

• Removes external six dependency (#1638)

  

  bp-kelley

  authored and

  greglandrum

  committed
  ea89d61

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• Version 2 of ETKDG (#1597)

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  sriniker

  authored and

  greglandrum

  committed
  c650e4d

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Commits on Oct 29, 2017

• Enable windows build that uses cairo (#1628)

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  greglandrum

  authored
  642e6e6

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Commits on Oct 27, 2017

• Add support for %(NNN) notation for ring closures (#1624)

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  baoilleach

  authored and

  greglandrum

  committed
  cf537a1

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• get this to compile on windows

  greglandrum

  committed
  fd67e24

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• send a string, not a stringstream, to the log message

  greglandrum

  committed
  28d34bf

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• Turns off exception throwing for certain classes of Rlabel sanitization

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  bp-kelley

  authored and

  greglandrum

  committed
  1516d9b

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• Adding an option to EnumerateStereoisomers to only return unique isomers. (#1612)

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  coleb

  authored and

  greglandrum

  committed
  19d4a30

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Commits on Oct 26, 2017

• NP Likeness with confidence value (#1608)

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  apahl

  authored and

  greglandrum

  committed
  c9662b0

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• Initial commit of EnumerateHeterocycles (#1588)

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  coleb

  authored and

  greglandrum

  committed
  68f09e5

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• - GetMolFrags now optionally returns atom indices along with mols (#1602)

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  ptosco

  authored and

  greglandrum

  committed
  b7c7ff8

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Commits on Oct 25, 2017

• switch to using a specific freesasa version (#1619)

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  greglandrum

  authored and

  bp-kelley

  committed
  c9e6b8a

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Commits on Oct 22, 2017

• Remove history in comment (#1616)

  

  gedeck

  authored and

  greglandrum

  committed
  8de894f

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• Fixes Java wrapper build error with Boost 1.64 (#1613)

  

  ptosco

  authored and

  greglandrum

  committed
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Commits on Oct 7, 2017

• start next release cycle

  greglandrum

  committed
  d670889

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• update release notes

  greglandrum

  committed
  eef95dd

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Commits on Oct 6, 2017

• Fixes #1605 (#1606)

  

  greglandrum

  authored and

  bp-kelley

  committed
  d29844a

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Commits on Oct 4, 2017

• update release notes

  greglandrum

  committed
  b7d2cfb

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Commits on Oct 3, 2017

• add substructure searches of Mols using MolBundles from Python (#1603)

  

  greglandrum

  authored and

  bp-kelley

  committed
  0775cf0

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• set atom->setQuery() to delete old query (#1604)

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  greglandrum

  authored and

  bp-kelley

  committed
  28f8421

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Commits on Oct 2, 2017

• get the new code building with the old compiler (#1601)

  greglandrum

  authored
  c0d3842

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