Commits

Branch selector

 master

User selector

All users

All time

Commit History

Commits on Oct 5, 2022

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

  Show description for 1332b68
  

  6 peopleauthored
  1332b68

  Copy full SHA for 1332b68

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

  Show description for a5ae192
  

  bp-kelley

  and

  Brian Kelley

  authored
  a5ae192

  Copy full SHA for a5ae192

Commits on Oct 4, 2022

• Expose additional functionality to SWIG wrappers (#5614)

  Show description for 177c09c
  

  ptosco

  and

  Tosco, Paolo

  authored
  177c09c

  Copy full SHA for 177c09c

Commits on Oct 3, 2022

• Add GetBestTFDBetweenMolecules() (#5577)

  Show description for e110a5c
  greglandrum

  authored
  e110a5c

  Copy full SHA for e110a5c

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

  Show description for 202fb1e
  greglandrum

  authored
  202fb1e

  Copy full SHA for 202fb1e

Commits on Oct 2, 2022

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

  Show description for 97bb4a7
  

  ptosco

  and

  Tosco, Paolo

  authored
  97bb4a7

  Copy full SHA for 97bb4a7

Commits on Sep 28, 2022

• cdxml parser (#5273)

  bp-kelley

  authored
  d1985ca

  Copy full SHA for d1985ca

• Update AvalonTools to version 2.0.1 (#5591)

  ptosco

  authored
  75416ba

  Copy full SHA for 75416ba

Commits on Sep 26, 2022

• Github5592 (#5596)

  Show description for eca3f4e
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  eca3f4e

  Copy full SHA for eca3f4e

Commits on Sep 25, 2022

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

  Show description for b1d1e64
  

  ptosco

  and

  Tosco, Paolo

  authored
  b1d1e64

  Copy full SHA for b1d1e64

Commits on Sep 24, 2022

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

  Show description for 42eed26
  greglandrum

  authored
  42eed26

  Copy full SHA for 42eed26

Commits on Sep 23, 2022

• Add ColorPalette_Vect to SWIG bindings (#5580)

  Show description for c223c19
  jones-gareth

  authored
  c223c19

  Copy full SHA for c223c19

Commits on Sep 21, 2022

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

  greglandrum

  authored
  a1df50b

  Copy full SHA for a1df50b

Commits on Sep 20, 2022

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

  Show description for bed7eb1
  jones-gareth

  authored
  bed7eb1

  Copy full SHA for bed7eb1

Commits on Sep 16, 2022

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

  jones-gareth

  authored
  cc613ba

  Copy full SHA for cc613ba

Commits on Sep 15, 2022

• Fixes #2984 (#5560)

  Show description for c946bb8
  

  ricrogz

  and

  greglandrum

  authored
  c946bb8

  Copy full SHA for c946bb8

Commits on Sep 14, 2022

• fix warnings (#5561)

  ricrogz

  authored
  0d8ad69

  Copy full SHA for 0d8ad69

• Switch yaehmop wrapper to basic cmake (#5558)

  Show description for b47b489
  

  greglandrum

  and

  ricrogz

  authored
  b47b489

  Copy full SHA for b47b489

Commits on Sep 13, 2022

• Fix 5534 (#5535)

  Show description for 58cdf03
  

  3 peopleauthored
  58cdf03

  Copy full SHA for 58cdf03

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

  Show description for c1f68ea
  greglandrum

  authored
  c1f68ea

  Copy full SHA for c1f68ea

• Fixed scale (#5519)

  Show description for cbdec52
  

  3 peopleauthored
  cbdec52

  Copy full SHA for cbdec52

Commits on Sep 12, 2022

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

  Show description for 40e27a6
  

  3 peopleauthored
  40e27a6

  Copy full SHA for 40e27a6

Commits on Sep 9, 2022

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

  greglandrum

  authored
  99aa358

  Copy full SHA for 99aa358

• Fixes #5402 (#5542)

  Show description for 522811b
  greglandrum

  authored
  522811b

  Copy full SHA for 522811b

• fix windows dll ci builds (#5543)

  Show description for dc16efd
  greglandrum

  authored
  dc16efd

  Copy full SHA for dc16efd

Commits on Sep 6, 2022

• Fix trans double bonds in large rings. (#5493)

  DavidACosgrove

  authored
  383af88

  Copy full SHA for 383af88

• MolDraw2D::drawMolecules() should not crash on null molecules (#5503)

  Show description for 22e99f5
  

  ptosco

  and

  Tosco, Paolo

  authored
  22e99f5

  Copy full SHA for 22e99f5

• Include element name in atomic data (#5524)

  rachelnwalker

  authored
  70753df

  Copy full SHA for 70753df

• Expose reaction drawing and additional FPs in MinimalLib (#5277)

  Show description for 948f7d2
  

  ptosco

  and

  Tosco, Paolo

  authored
  948f7d2

  Copy full SHA for 948f7d2

• add info to debug (#5526)

  ricrogz

  authored
  a19566c

  Copy full SHA for a19566c

• Improved bond highlights (#5484)

  Show description for d209cbd
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  d209cbd

  Copy full SHA for d209cbd

• New version of AssignStereochemistry (#5442)

  Show description for c060e5d
  greglandrum

  authored
  c060e5d

  Copy full SHA for c060e5d

Commits on Sep 5, 2022

• Pin cmake in mac and qt in linux for azure builds (#5533)

  bp-kelley

  authored
  a7e3831

  Copy full SHA for a7e3831

Commits on Aug 29, 2022

• Add deprecation warning to docstring. (#5498)

  Show description for 058aa29
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  058aa29

  Copy full SHA for 058aa29

• remove spurious doxygen tag (#5488)

  Show description for 946b88f
  

  ptosco

  and

  Tosco, Paolo

  authored
  946b88f

  Copy full SHA for 946b88f

Pagination

Previous

Next