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Commits on Oct 11, 2022

• - setEnabled() now takes two optional parameters: (#5635)

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  ptosco

  and

  Tosco, Paolo

  authored
  4c03d26

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Commits on Oct 10, 2022

• Updates for the beta release. (#5627)

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  greglandrum

  authored
  0fcc1f4

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• Add updateMolDrawOptionsFromJSON() (#5630)

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  ptosco

  and

  Tosco, Paolo

  authored
  f0c1f7f

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• PandasTools and InteractiveRenderer improvements (#5628)

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  ptosco

  and

  Tosco, Paolo

  authored
  156a75c

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Commits on Oct 8, 2022

• Revert "Support ring-bond stereo flags in CXSMILES (#5595)" (#5629)

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  greglandrum

  authored
  ce082ae

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Commits on Oct 7, 2022

• Support ring-bond stereo flags in CXSMILES (#5595)

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  greglandrum

  authored
  c6388a0

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• Fix bad interaction between the useLegacyStereo options in the SMILES parser (#5576)

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  greglandrum

  authored
  867c297

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• Allow properties to be displayed in jupyter when 3D rendering is enabled (#5624)

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  greglandrum

  authored
  a6e38e2

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Commits on Oct 6, 2022

• Fixes https://github.com/rdkit/rdkit/issues/4621 (#5623)

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  santeripuranen

  authored
  9186640

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• avoid incurring into division by zero (#5619)

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  ptosco

  and

  Tosco, Paolo

  authored
  8d53b17

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• Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)

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  3 peopleauthored
  d6eab05

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• Update AvalonTools to 2.0.2 (#5620)

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  ptosco

  and

  Tosco, Paolo

  authored
  186d821

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Commits on Oct 5, 2022

• Open sources Schrodinger's implementation of "molhash" (#5360)

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  6 peopleauthored
  1332b68

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• Add a molzip that better handles RGroupDecomposition issues (#5615)

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  bp-kelley

  and

  Brian Kelley

  authored
  a5ae192

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Commits on Oct 4, 2022

• Expose additional functionality to SWIG wrappers (#5614)

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  ptosco

  and

  Tosco, Paolo

  authored
  177c09c

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Commits on Oct 3, 2022

• Add GetBestTFDBetweenMolecules() (#5577)

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  greglandrum

  authored
  e110a5c

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• Fix a problem when generating conformers for molecules with larger heteroatoms in conjugated 5-rings (#5586)

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  greglandrum

  authored
  202fb1e

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Commits on Oct 2, 2022

• Improvements to 2D depiction and alignment/RMSD calculation (#5598)

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  ptosco

  and

  Tosco, Paolo

  authored
  97bb4a7

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Commits on Sep 28, 2022

• cdxml parser (#5273)

  bp-kelley

  authored
  d1985ca

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• Update AvalonTools to version 2.0.1 (#5591)

  ptosco

  authored
  75416ba

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Commits on Sep 26, 2022

• Github5592 (#5596)

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  DavidACosgrove

  and

  David Cosgrove

  authored
  eca3f4e

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Commits on Sep 25, 2022

• remove unnecessary flags that would be ignored anyway (#5587)

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  ptosco

  and

  Tosco, Paolo

  authored
  b1d1e64

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Commits on Sep 24, 2022

• Add CXSMILES support for bond wedging and wiggly bonds (#5575)

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  greglandrum

  authored
  42eed26

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Commits on Sep 23, 2022

• Add ColorPalette_Vect to SWIG bindings (#5580)

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  jones-gareth

  authored
  c223c19

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Commits on Sep 21, 2022

• small changes to get the RDKit to build with C++20 (#5581)

  greglandrum

  authored
  a1df50b

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Commits on Sep 20, 2022

• Fixed R-group attachment positions in RGD (#5570)

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  jones-gareth

  authored
  bed7eb1

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Commits on Sep 16, 2022

• By default mergeQueryHs now will not remove isotopes (#5563)

  jones-gareth

  authored
  cc613ba

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Commits on Sep 15, 2022

• Fixes #2984 (#5560)

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  ricrogz

  and

  greglandrum

  authored
  c946bb8

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Commits on Sep 14, 2022

• fix warnings (#5561)

  ricrogz

  authored
  0d8ad69

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• Switch yaehmop wrapper to basic cmake (#5558)

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  greglandrum

  and

  ricrogz

  authored
  b47b489

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Commits on Sep 13, 2022

• Fix 5534 (#5535)

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  3 peopleauthored
  58cdf03

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• Fixes #5505: problems when kekulizing molecules with query bonds (#5550)

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  greglandrum

  authored
  c1f68ea

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• Fixed scale (#5519)

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  3 peopleauthored
  cbdec52

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Commits on Sep 12, 2022

• Fixed drawing of O in aldehydes. (#5515)

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  3 peopleauthored
  40e27a6

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Commits on Sep 9, 2022

• make it easy to create DAT SGroups from Python (#5544)

  greglandrum

  authored
  99aa358

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