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Commits on Sep 29, 2021

• fix a thread-safety bug in the UFF parameter acquisition (#4553)

  greglandrum

  authored
  157df3c

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Commits on Sep 28, 2021

• Fixes #4535: support operator<< for AtomPDBResidueInfo (#4564)

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  greglandrum

  authored
  0925523

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• Add support for SRUs to MolEnumerator (#4563)

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  greglandrum

  authored
  22da97b

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• fixes (#4569)

  ricrogz

  authored
  1c6b70f

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• fix + test (#4568)

  ricrogz

  authored
  4140981

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• save one search (#4566)

  ricrogz

  authored
  878c4c7

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• Fixes #4273 (#4523)

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  greglandrum

  authored
  f946870

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Commits on Sep 27, 2021

• Fixes #4561 (#4562)

  greglandrum

  authored
  d20e5ca

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Commits on Sep 26, 2021

• Allow applying single-reactant/single-product reactions in place (#4511)

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  greglandrum

  authored
  e970148

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• Improve test coverage and some bug fixes (#4536)

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  greglandrum

  authored
  df72c24

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• remove the minimizeOnly option from the coordgen integration (#4554)

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  greglandrum

  and

  ricrogz

  authored
  3d427e8

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Commits on Sep 25, 2021

• fix warning (#4555)

  ricrogz

  authored
  6493937

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• Improve performance of removing substruct/tautomer duplicates (#4560)

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  ricrogz

  authored
  6db202a

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• Fixes #4558 (#4559)

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  ricrogz

  authored
  2c7485f

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Commits on Sep 24, 2021

• Fixes #4550 (#4551)

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  ricrogz

  authored
  f3308f1

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Commits on Sep 23, 2021

• Additions to the jupyter integration (#4541)

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  greglandrum

  authored
  30014a3

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• add mol_adjust_query_properties(qmol) (#4543)

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  greglandrum

  authored
  2c48a13

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• Expose get_smarts to JS (#4547)

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  ptosco

  and

  Paolo Tosco

  authored
  e967b2b

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Commits on Sep 21, 2021

• Fixes #4538 (#4539)

  greglandrum

  authored
  074fe80

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Commits on Sep 20, 2021

• be more tolerant when sanitizing (#4492)

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  greglandrum

  authored
  824f124

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Commits on Sep 17, 2021

• update github templates (#4533)

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  greglandrum

  authored
  e887ebc

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• Fixes #4504 (#4518)

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  greglandrum

  and

  ptosco

  authored
  ff66398

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Commits on Sep 16, 2021

• Add custom distance bounds parameter for ETKDG conformer generation (#4516)

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  hjuinj

  authored
  8857bf8

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• cleanup some compiler warnings (#4521)

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  greglandrum

  authored
  3193b76

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Commits on Sep 15, 2021

• GiST support to qmol type (#4470)

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  mwojcikowski

  and

  greglandrum

  authored
  6ab88f6

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• Fixes #4503 (#4507)

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  greglandrum

  and

  ricrogz

  authored
  d9f2e8d

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• Fixes #4508 (#4512)

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  greglandrum

  authored
  d6a89b6

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• expose clearprop (#4515)

  ricrogz

  authored
  0e6d73b

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Commits on Sep 14, 2021

• Update feature_request.md

  greglandrum

  authored
  8b70b64

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Commits on Sep 13, 2021

• Fixes #4498 (#4499)

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  ricrogz

  and

  greglandrum

  authored
  6fbcaef

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• Fixes #4496 (#4497)

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  ptosco

  and

  Paolo Tosco

  authored
  788f3ce

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• Fix/github4442 (#4448)

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  greglandrum

  authored
  bf74af4

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• Fixes #4494 (#4495)

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  ricrogz

  and

  greglandrum

  authored
  f0feb11

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Commits on Sep 9, 2021

• Add ToList method to Sparse/ExplicitBitVector (#4467)

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  bp-kelley

  and

  greglandrum

  authored
  549f318

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Commits on Sep 5, 2021

• Fixes #4468 and #4476 (#4482)

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  greglandrum

  and

  ricrogz

  authored
  58e6743

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