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Commits on Oct 7, 2019

• Fixes #2239 (#2693)

  greglandrum

  authored
  47d1a45

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Commits on Oct 4, 2019

• update coordgen (#2686)

  

  ricrogz

  authored and

  greglandrum

  committed
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Commits on Oct 3, 2019

• Fixes #2677 (#2687)

  

  greglandrum

  authored and

  bp-kelley

  committed
  49d247e

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• Adds additional capabilities to the minimal JS wrapper (#2676)

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  greglandrum

  authored and

  bp-kelley

  committed
  942c0b7

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• Added AtomComparator.AtomCompareAnyHeavyAtom and test cases to FMCS code (#2656)

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  sroughley

  authored and

  greglandrum

  committed
  710bdfa

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• update maeparser (#2682)

  

  ricrogz

  authored and

  greglandrum

  committed
  b92c265

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• Allow Java to see RGroup labels in the std::map wrapper. (#2681)

  

  bp-kelley

  authored and

  greglandrum

  committed
  47264fe

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• Fix some chirality issues in SMARTS writing/parsing (Issues #2565 & #2568) (#2570)

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  ricrogz

  authored and

  greglandrum

  committed
  bb3bdb0

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• fix a problem with normalize, ringinfo, and fragments (#2685)

  greglandrum

  authored
  b87c629

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• 2666: Missing separator in CXSMILES with enhanced stereo (#2678)

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  d-b-w

  authored and

  greglandrum

  committed
  ac5f25c

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Commits on Oct 2, 2019

• Fixes #2667 (#2669)

  

  greglandrum

  authored and

  bp-kelley

  committed
  ab87b2f

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• add bond-selector info to SVGs (#2664)

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  greglandrum

  authored and

  bp-kelley

  committed
  946458c

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Commits on Oct 1, 2019

• Fixes #2662 and #2663 (#2665)

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  ptosco

  authored and

  greglandrum

  committed
  22b0540

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• Updated cartridge documentation (#2635)

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  msteijaert

  authored and

  greglandrum

  committed
  65a5f60

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Commits on Sep 24, 2019

• Add new mol hashing code (#2636)

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  greglandrum

  authored and

  bp-kelley

  committed
  5dfd67a

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Commits on Sep 23, 2019

• Get numpy include dir programmatically (#2653)

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  sirbiscuit

  authored and

  greglandrum

  committed
  ba7bd31

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• Fixes #2647 (#2651)

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  bp-kelley

  authored and

  greglandrum

  committed
  d55a203

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Commits on Sep 22, 2019

• update (#2652)

  

  ricrogz

  authored and

  greglandrum

  committed
  d458e46

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Commits on Sep 20, 2019

• Fixes: Atoms in non-standard valences not being properly written to mol blocks (#2646)

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  greglandrum

  authored and

  bp-kelley

  committed
  fc374a9

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Commits on Sep 18, 2019

• emolecules link updated (#2638)

  

  marcwittke

  authored and

  greglandrum

  committed
  ac4cf5f

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Commits on Sep 11, 2019

• Dev/rgroup handle ties in symmetry matching (#2628)

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  bp-kelley

  authored
  e5a57fa

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Commits on Aug 28, 2019

• draw zero-order bonds (#2630)

  

  greglandrum

  authored and

  bp-kelley

  committed
  5765062

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• optimization of the MolStandardize code (#2621)

  

  greglandrum

  authored and

  bp-kelley

  committed
  4361e99

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• Allow identification of chemistry problems (#2587)

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  greglandrum

  authored
  253f172

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Commits on Aug 23, 2019

• Assign stereo bond labels in molecules read from SMARTS (#2623)

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  ricrogz

  authored and

  greglandrum

  committed
  574caeb

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• Fix/github2611 (#2612)

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  bp-kelley

  authored and

  greglandrum

  committed
  80f3390

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• Keep PDB info from Maestro files if available (#2619)

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  lorton

  authored and

  greglandrum

  committed
  dc1ccc3

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Commits on Aug 21, 2019

• E/Z and CIS/TRANS stereo bonds are incorrectly matched (#2596)

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  ricrogz

  authored and

  greglandrum

  committed
  df522d0

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• Automatically load the ipython extensions running in Jupyter (#2626)

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  bp-kelley

  authored and

  greglandrum

  committed
  269977f

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Commits on Aug 19, 2019

• first pass at switching to a normal download (#2609)

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  greglandrum

  authored and

  bp-kelley

  committed
  e7eca3a

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• Fixes #2603 (#2613)

  

  greglandrum

  authored and

  bp-kelley

  committed
  dc4e285

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• Fixes #2614 (#2616)

  

  greglandrum

  authored and

  bp-kelley

  committed
  6cc4e45

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• raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)

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  greglandrum

  authored and

  bp-kelley

  committed
  8388ab7

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Commits on Aug 18, 2019

• Bond stereo in reactions (#2553)

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  ricrogz

  authored and

  greglandrum

  committed
  79735d9

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Commits on Aug 15, 2019

• Removal of redundant wildcards in SMARTS (Null Atom/Bond Query combination) (#2595)

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  ricrogz

  authored and

  greglandrum

  committed
  01fbec3

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