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Commits on Jun 22, 2020

• Merge branch 'master' of https://github.com/rdkit/rdkit

  shrey183

  committed
  9219d72

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• basic handling of XBCORR and XBHEAD (#3242)

  greglandrum

  authored
  83a1e75

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• Adds more options to adjustQueryProperties (#3235)

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  greglandrum

  authored
  b55376f

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Commits on Jun 21, 2020

• Improve SSSR performance for large molecules (#3236)

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  d-b-w

  and

  greglandrum

  authored
  de869ef

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Commits on Jun 19, 2020

• Cleanup warnings from clang-10 (#3238)

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  greglandrum

  authored
  edd922c

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• lock cairo version to (hopefully) force an install from the rdkit repo (#3240)

  greglandrum

  authored
  69d89f1

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• Formatting fix of CalcRMS (#3203)

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  chmnk

  authored
  679550b

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• gitignore source and build files from the RingFamilies external lib (#3228)

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  d-b-w

  authored
  b4e0ebf

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• Fixes #3231 (#3233)

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  greglandrum

  authored
  dc36ff4

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Commits on Jun 16, 2020

• fixes #3207 (#3221)

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  greglandrum

  authored
  cc05e57

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Commits on Jun 15, 2020

• Add optional timeout to RGroupDecomposition (#3223)

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  greglandrum

  authored
  90585c0

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Commits on Jun 13, 2020

• Fixes #3226 (#3227)

  greglandrum

  authored
  8507bde

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Commits on Jun 10, 2020

• fix the CompressedSDMolSupplier python iterator interface (#3204)

  rvianello

  authored
  f45aef8

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• Throw exception when reading/writing from stream fails. (#3212)

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  intrigus-lgtm

  and

  intrigus

  authored
  d0b7fd9

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Commits on Jun 9, 2020

• update some .gitignores

  greglandrum

  committed
  59f9d2b

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Commits on Jun 4, 2020

• Fixes #3197 and #3206 (#3208)

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  greglandrum

  authored
  853d913

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Commits on Jun 2, 2020

• update

  shrey183

  committed
  10f6ccf

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• something

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  shrey183

  committed
  5fdbf23

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• fixes stereo mapped to non bonded stereo in reaction (#3196)

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  bp-kelley

  authored
  6a8db56

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• Kekulization error create scaffold network (#3195)

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  manangoel99

  authored
  bfc4b3a

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• GetBestRMS with turned off alignment for molecular docking purposes (#3176)

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  chmnk

  authored
  b81fa92

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Commits on May 31, 2020

• start using boost:stacktrace (#3124)

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  greglandrum

  authored
  ed826d2

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Commits on May 30, 2020

• Fixes #3198 (#3200)

  greglandrum

  authored
  ed7a0a8

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Commits on May 28, 2020

• Fixes #3177 (#3191)

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  greglandrum

  authored
  870219a

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• clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

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  greglandrum

  and

  bp-kelley

  authored
  45b9aef

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Commits on May 26, 2020

• removes usage of the deprecated random_shuffle() function in a couple of tests (#3187)

  greglandrum

  authored
  c346aa1

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• remove usage of auto_ptr (#3188)

  greglandrum

  authored
  9892f47

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Commits on May 25, 2020

• Modernization: use nullptr (#3143)

  e-kwsm

  authored
  e86e2c1

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• fix a small inconsistency in the name of the inchi package (#3182)

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  rvianello

  authored
  29ad06f

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• Fix drawing of N plus (#3165)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  5f7affa

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Commits on May 19, 2020

• Allow SubstanceGroups to survive molecule edits (#3170)

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  greglandrum

  authored
  95613b6

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• Fixes #3150 (#3166)

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  manangoel99

  and

  greglandrum

  authored
  2a413a9

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• Python wrapper: SetQuery and ExpandQuery for bonds (#3172)

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  i-tub

  authored
  21d5ec6

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Commits on May 16, 2020

• fix a memory problem detected in malformed SMILES (#3171)

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  greglandrum

  authored
  1760ff4

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Commits on May 13, 2020

• Update fuzzer dict (#3162)

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  intrigus-lgtm

  and

  intrigus

  authored
  8cbce48

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