Commits

Branch selector

 master

User selector

All users

All time

Commit History

Commits on Dec 24, 2022

• Removed numpy.float (deprecated) and coverted to float

  PatWalters

  committed
  c0b4c3b

  Copy full SHA for c0b4c3b

• Removed numpy.float (deprecated) and coverted to float

  PatWalters

  committed
  ee114f6

  Copy full SHA for ee114f6

Commits on Dec 20, 2022

• Fix documentation example for KeyFromPropHolder (#5886)

  Show description for 3f3bc3b
  gedeck

  authored
  3f3bc3b

  Copy full SHA for 3f3bc3b

Commits on Dec 16, 2022

• swap boost::tuple to std::tuple (#5851)

  greglandrum

  authored
  e322928

  Copy full SHA for e322928

• Fixes #5785 (#5871)

  Show description for cba7ecf
  greglandrum

  authored
  cba7ecf

  Copy full SHA for cba7ecf

• Chemical drawings should be automatically enabled on Colab (#5868)

  Show description for ca1e705
  kuelumbus

  authored
  ca1e705

  Copy full SHA for ca1e705

• fixes #5827 (#5873)

  Show description for 9886db0
  greglandrum

  authored
  9886db0

  Copy full SHA for 9886db0

• Fixes #5863 (#5870)

  Show description for 0e49216
  greglandrum

  authored
  0e49216

  Copy full SHA for 0e49216

• Bug/github5613 (#5735)

  Show description for 0d68b2f
  

  jones-gareth

  and

  greglandrum

  authored
  0d68b2f

  Copy full SHA for 0d68b2f

• allow building docs without the C++ docs (#5804)

  Show description for 29ec6fb
  greglandrum

  authored
  29ec6fb

  Copy full SHA for 29ec6fb

Commits on Dec 14, 2022

• Fix #5810 in V2000 mol files. (#5864)

  Show description for fde09f5
  eloyfelix

  authored
  fde09f5

  Copy full SHA for fde09f5

Commits on Dec 12, 2022

• - restore latest emsdk (#5857)

  Show description for 161b65a
  

  ptosco

  and

  Tosco, Paolo

  authored
  161b65a

  Copy full SHA for 161b65a

• - allow building PgSQL RPM and DEB packages by setting the correct DESTDIR path (#5836)

  Show description for 38cfc16
  ptosco

  authored
  38cfc16

  Copy full SHA for 38cfc16

Commits on Dec 10, 2022

• Get the wrappers working with SWIG 4.0 (#5795)

  Show description for aa336f3
  greglandrum

  authored
  aa336f3

  Copy full SHA for aa336f3

Commits on Dec 9, 2022

• Add a timeout protection for CIP calculations (#5772)

  Show description for 309ea55
  

  3 peopleauthored
  309ea55

  Copy full SHA for 309ea55

Commits on Dec 4, 2022

• - support molCol as list in addition to single string (#5835)

  Show description for e2c5243
  

  ptosco

  and

  Tosco, Paolo

  authored
  e2c5243

  Copy full SHA for e2c5243

Commits on Dec 3, 2022

• Fixes #5812 (#5820)

  Show description for 80b3eeb
  greglandrum

  authored
  80b3eeb

  Copy full SHA for 80b3eeb

Commits on Dec 2, 2022

• Fixes #5718 (#5825)

  Show description for 2c16e09
  greglandrum

  authored
  2c16e09

  Copy full SHA for 2c16e09

Commits on Dec 1, 2022

• Fixes #5784 (#5817)

  Show description for ff64514
  greglandrum

  authored
  ff64514

  Copy full SHA for ff64514

• Fixes #5810 (#5811)

  Show description for f37abdd
  greglandrum

  authored
  f37abdd

  Copy full SHA for f37abdd

• Remove dependency on MSVC runtime DLL in MinGW builds as it is not needed anymore (#5800)

  Show description for 64da27e
  

  ptosco

  and

  Tosco, Paolo

  authored
  64da27e

  Copy full SHA for 64da27e

• - update AvalonTools to version 2.0.4a (#5796)

  Show description for d75d3e6
  

  ptosco

  and

  Tosco, Paolo

  authored
  d75d3e6

  Copy full SHA for d75d3e6

Commits on Nov 29, 2022

• Enable get_molblock(details_json) from MinimalLib (#5806)

  Show description for c94a47b
  

  ptosco

  and

  Tosco, Paolo

  authored
  c94a47b

  Copy full SHA for c94a47b

Commits on Nov 28, 2022

• update macOS target platform to 10.13 (which is also the minimum required OS version for KNIME) (#5802)

  Show description for 234ed45
  

  ptosco

  and

  Tosco, Paolo

  authored
  234ed45

  Copy full SHA for 234ed45

Commits on Nov 26, 2022

• Draw type of SGroups (STY) in picture. (#5775)

  Show description for 9657cc6
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  9657cc6

  Copy full SHA for 9657cc6

Commits on Nov 25, 2022

• Expose getMolFrags in CFFI and MinimalLib (#5774)

  ptosco

  authored
  af8c5a0

  Copy full SHA for af8c5a0

• addresses #5792 (#5793)

  Show description for 6a3e1f0
  

  ptosco

  and

  Tosco, Paolo

  authored
  6a3e1f0

  Copy full SHA for 6a3e1f0

• extend the allowed valences of the alkali earths (#5786)

  Show description for b817f29
  greglandrum

  authored
  b817f29

  Copy full SHA for b817f29

Commits on Nov 24, 2022

• Fix right-pointing last bracket in SGroup. (#5776)

  Show description for 4b0a61d
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  4b0a61d

  Copy full SHA for 4b0a61d

Commits on Nov 23, 2022

• Fix LocaleSwitcher on Windows when RDK_BUILD_THREADSAFE_SSS not set (#5783)

  roccomoretti

  authored
  5281d55

  Copy full SHA for 5281d55

Commits on Nov 18, 2022

• Fix #5683 (#5773)

  Show description for adfdeca
  greglandrum

  authored
  adfdeca

  Copy full SHA for adfdeca

Commits on Nov 17, 2022

• Add wavy stereo bond support to cdxml (#5755)

  Show description for 6d10f90
  

  bp-kelley

  and

  Brian Kelley

  authored
  6d10f90

  Copy full SHA for 6d10f90

Commits on Nov 16, 2022

• Fixes #5763 (#5764)

  Show description for 2640819
  greglandrum

  authored
  2640819

  Copy full SHA for 2640819

Commits on Nov 14, 2022

• Fixes #5704 (#5705)

  Show description for cfe512e
  greglandrum

  authored
  cfe512e

  Copy full SHA for cfe512e

• avoid passing a NULL pointer to CanSmiles (which will happen if there are not atoms in the molblock and hence a NULL SMILES) as undefined behavior will arise (#5750)

  Show description for f642667
  

  ptosco

  and

  Tosco, Paolo

  authored
  f642667

  Copy full SHA for f642667

Pagination

Previous

Next