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Commits on Jan 18, 2018

• Improve AddHs for molecules read from PDB (#1647)

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  mwojcikowski

  authored and

  greglandrum

  committed
  50299cb

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Commits on Jan 14, 2018

• get this compiling

  greglandrum

  committed
  1399250

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Commits on Jan 13, 2018

• Fixes #1691 (#1718)

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  greglandrum

  committed
  3f8c6b8

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• backport the fix for #1695

  greglandrum

  committed
  4cee071

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• part of fix for #1703

  greglandrum

  committed
  82ce108

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• Fixes #1703 (#1714)

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  greglandrum

  committed
  b6946d9

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• backport tests to c++98

  greglandrum

  committed
  6869691

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• Fix/rgroup prefer matching nonhs over hs (#1707)

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  bp-kelley

  authored and

  greglandrum

  committed
  6526633

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Commits on Jan 12, 2018

• Fix a bug reported by Roger S (#1720)

  

  greglandrum

  authored and

  bp-kelley

  committed
  11a4b52

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• - cosmetic fix of an indentation (#1717)

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  ptosco

  authored and

  greglandrum

  committed
  7b79328

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Commits on Jan 7, 2018

• Allows CIS/TRANS double bonds to be de-pickled (#1710) (#1711)

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  greglandrum

  authored and

  bp-kelley

  committed
  b6645fa

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Commits on Jan 5, 2018

• Add Fast cluster script (#1683)

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  iwatobipen

  authored and

  greglandrum

  committed
  15dcf02

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Commits on Jan 4, 2018

• Fixes github #1702 (#1706)

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  greglandrum

  authored and

  bp-kelley

  committed
  a41e55a

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Commits on Dec 20, 2017

• Update embedded InChI to v1.05 (#1684)

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  mcs07

  authored and

  greglandrum

  committed
  020946e

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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

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  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

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  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

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  greglandrum

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  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

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  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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