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Commits on Sep 8, 2023

• export Mrv{File,Block}IsReaction to python (#6701)

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  greglandrum

  and

  Tosco, Paolo

  authored
  99713f9

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• patch + test (#6697)

  ricrogz

  authored
  052d48e

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Commits on Sep 7, 2023

• Allow some tolerance in flatness determination (#6696)

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  ricrogz

  and

  greglandrum

  authored
  ea06500

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• expose the CDXML reaction parsers to python (#6700)

  greglandrum

  authored
  85cb6fe

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• make MolsMatrixToGridImage() work in notebook (#6678)

  greglandrum

  authored
  77a28b3

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• fix order of cleanupOrganometallics() in sanitizeMol() (#6690)

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  greglandrum

  authored
  91d32dd

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• Fixes #6664 (#6692)

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  ricrogz

  authored
  90d22c9

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• make sure bond attachpt info is pickled (#6698)

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  greglandrum

  authored
  59fa87a

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Commits on Sep 5, 2023

• we should not be doing adjustqueryprops by default in the cartridge (#6680)

  greglandrum

  authored
  4be7b2a

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Commits on Sep 4, 2023

• fix some more leaks (#6684)

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  ricrogz

  authored
  9737b10

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• fix + test (#6682)

  ricrogz

  authored
  eebb973

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Commits on Sep 2, 2023

• Fail CI builds on compiler warnings + some fixes (#6675)

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  ricrogz

  authored
  8176f5c

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Commits on Sep 1, 2023

• Add support for Marvin files (#6575)

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  3 peopleauthored
  56170a4

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Commits on Aug 31, 2023

• Fix a bunch of edge cases in the pseudo 3d chiral assignment code. (#6669)

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  greglandrum

  authored
  5086391

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• Lasso highlights (#6653)

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  3 peopleauthored
  6fcd3b2

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• Expose RascalMCES singleLargestFrag option to Python. (#6674)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  904da61

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Commits on Aug 30, 2023

• Github6400 (#6553)

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  3 peopleauthored
  6f70dc2

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Commits on Aug 29, 2023

• Fixes #6666 (#6667)

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  ricrogz

  authored
  891d597

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• RGD with matching on tautomers of core (#6611)

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  jones-gareth

  authored
  b46fc6e

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Commits on Aug 27, 2023

• RASCAL MCES (#6568)

  DavidACosgrove

  authored
  2dd9c5f

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Commits on Aug 26, 2023

• Fixes #6638 (#6656)

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  greglandrum

  authored
  9184a14

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Commits on Aug 25, 2023

• switch from boost::any to std::any (#6662)

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  greglandrum

  authored
  22ac033

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• - Changed all `unsigned` to `unsigned int` for clarity (#6646)

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  ptosco

  and

  ptosco

  authored
  350370a

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Commits on Aug 23, 2023

• Support TautomerQuery and MolBundle queries in the cartridge (#6393)

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  greglandrum

  and

  ptosco

  authored
  b325b3a

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• Fixes #6633 (#6643)

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  ricrogz

  authored
  aa02c9a

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Commits on Aug 22, 2023

• - exposed to CFFI and JS MinimalLib functionality to capture RDKit logs with two modalities: (#6628)

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  ptosco

  and

  ptosco

  authored
  80eca32

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• [bot] Update molecular templates header (#6645)

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  3 peopleauthored
  15fadaf

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Commits on Aug 20, 2023

• Fixes #6640 (#6642)

  ricrogz

  authored
  8c62a96

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Commits on Aug 19, 2023

• add option to use sequential random seeds in the conformer generator (#6639)

  greglandrum

  authored
  ec8e637

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• Add a "rootedAtAtom" to MolToSmarts (#6581)

  ricrogz

  authored
  6b7c2e0

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• Fixes #6592 (#6593)

  bp-kelley

  authored
  c039400

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Commits on Aug 15, 2023

• avoid leaking memory in case exceptions are thrown while generating FPs (#6630)

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  ptosco

  and

  ptosco

  authored
  a384878

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• [bot] Update molecular templates header (#6625)

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  3 peopleauthored
  b9c79e4

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• clear up some compiler warnings (#6627)

  greglandrum

  authored
  65d5077

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Commits on Aug 11, 2023

• Fix bug in StereoGroup wrapper (#6619)

  ricrogz

  authored
  baceba0

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