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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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• I accidentally added this file while working enhanced stereo in reactions (#2552)

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  d-b-w

  authored and

  greglandrum

  committed
  784de06

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• Use the same criteria to flip chiral atoms in SMILES parsing/writing (Fixes #1028) (#2600)

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  ricrogz

  authored and

  greglandrum

  committed
  06f7966

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• Adds MolFragmentToSmarts to generate smarts for a subset of a Molecule (#2594)

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  d-b-w

  authored and

  greglandrum

  committed
  e0f6119

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• A collection of bug fixes (#2608)

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  greglandrum

  authored
  7ffd863

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Commits on Aug 12, 2019

• Fix #2547 (#2548)

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  bp-kelley

  authored and

  greglandrum

  committed
  99ba487

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• Fix to Issue #2023 (Canonizalizer assumed directed bond must be reversed) (#2598)

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  ricrogz

  authored and

  greglandrum

  committed
  5b23830

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Commits on Aug 9, 2019

• Add missing Wildman and Crippen logP reference (#2591)

  

  agitter

  authored and

  greglandrum

  committed
  cb64898

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• fix typo (#2593)

  

  ricrogz

  authored and

  greglandrum

  committed
  696de2e

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Commits on Aug 8, 2019

• fix the inclusion path for the targets file (#2584) (#2589)

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  rvianello

  authored and

  greglandrum

  committed
  f6beaa3

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Commits on Aug 6, 2019

• Remove arbitrary lower bound on the number of steps. [closes #2581] (#2583)

  

  lohedges

  authored and

  greglandrum

  committed
  1daed4d

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Commits on Aug 5, 2019

• Allows dative bonds to be drawn (#2573)

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  greglandrum

  authored and

  bp-kelley

  committed
  a0314c2

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Commits on Jul 31, 2019

• fix a typo I missed during the review of #2578

  greglandrum

  committed
  eca395e

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