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Commits on Feb 25, 2021

• renames optional parameter that I forgot to rename previously (#3853)

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  ptosco

  and

  Paolo Tosco

  authored
  4776203

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Commits on Feb 24, 2021

• Adds isotopeLabels and dummyIsotopeLabels MolDrawOptions (#3825)

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  ptosco

  and

  Paolo Tosco

  authored
  5c2a3a8

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• Facilities for interactive modification of molecule drawing (#3833)

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  SPKorhonen

  and

  greglandrum

  authored
  14f4b34

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• Confgen: add option to use symmetry when doing RMS pruning (#3813)

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  greglandrum

  authored
  9d4ac58

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• Enhanced generateDepictionMatching2DStructure functionality (#3811)

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  ptosco

  and

  Tosco, Paolo

  authored
  19c9a39

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• Fixes #3844: MolEnumerator and link nodes (#3845)

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  greglandrum

  authored
  5ab7952

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Commits on Feb 23, 2021

• Fixes #3805 (#3838)

  greglandrum

  authored
  3b79156

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• Fixes #3821 copy constructor by making the template molecule a shared… (#3822)

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  bp-kelley

  and

  greglandrum

  authored
  d9033e4

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• Fixes #3774 (#3842)

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  greglandrum

  authored
  3f7a83c

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Commits on Feb 22, 2021

• Fixes #3796 (#3830)

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  greglandrum

  authored
  b41497e

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• Fixes #3806 (#3823)

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  greglandrum

  authored
  8e37429

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• Added draw with abbreviations example and reproducible SMILES (#3831)

  vfscalfani

  authored
  5d91e91

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• Issue a warning when embedding a molecule with no Hs (#3807)

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  greglandrum

  authored
  5747c4f

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Commits on Feb 17, 2021

• Contrib: Added function CalcLigRMSD to calculate RMSD between pre-aligned molecules (#3812)

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  cespos

  and

  greglandrum

  authored
  c23ea9a

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• MolDraw2D: first pass at rendering atom lists (#3804)

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  greglandrum

  authored
  009e593

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• Sanitize molecules when SMILES needs to be produced (#3818)

  mwojcikowski

  authored
  8ebf50f

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• Remove boost::foreach from public headers (#3820)

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  ricrogz

  and

  greglandrum

  authored
  703fe5a

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Commits on Feb 16, 2021

• Addresses issue #3815 (#3816)

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  ricrogz

  authored
  fb432f5

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Commits on Feb 15, 2021

• Address #2753 (#3750)

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  ricrogz

  authored
  c9199cf

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• Fixes crashes when using bad smiles in the cached smiles holders (#3798)

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  bp-kelley

  and

  greglandrum

  authored
  bd00fda

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Commits on Feb 9, 2021

• Fixes Github issue 1631 (#3782)

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  MaxGreil

  authored
  213f537

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Commits on Feb 7, 2021

• lock swig version (#3789)

  greglandrum

  authored
  6120fbd

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Commits on Feb 5, 2021

• Add some more comprehensive R-Group Decomposition tests (#3778)

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  greglandrum

  authored
  52c83c4

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Commits on Feb 4, 2021

• Fix pillow error in IPythonConsole.py (#3783)

  skearnes

  authored
  079a957

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• Addresses #3078 (second try) (#3729)

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  ricrogz

  authored
  bfbb4d2

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• Replace − (U+2212, MINUS SIGN) with -- (#3777)

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  e-kwsm

  authored
  ee31ec9

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Commits on Feb 1, 2021

• Fixes #3768 (#3770)

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  greglandrum

  authored
  be77462

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• Support new coordgen option to not always make bonds to metals zero-order (#3769)

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  greglandrum

  authored
  f144bb7

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Commits on Jan 29, 2021

• Fix RGroupCoreAlignment::NoAlignment not properly matching symmetric RGroups correctly(#3743)

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  ptosco

  and

  Tosco, Paolo

  authored
  d00dcc2

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• Fixes #3216 (#3772)

  greglandrum

  authored
  5715f61

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Commits on Jan 27, 2021

• Fixes #3755 (#3758)

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  ptosco

  authored
  6373d78

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Commits on Jan 26, 2021

• fixes #3762 (#3763)

  greglandrum

  authored
  cc0ca96

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• Include Winsock2.h instead of Windows.h in DebugTrace.h (#3756)

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  dpaoliello

  authored
  be5cab5

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• Addresses #3740 (#3751)

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  ricrogz

  authored
  fceda73

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• 3D MCS - Minimal version, no refactoring (#3749)

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  robbason

  authored
  2235a79

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