Commits

Branch selector

 master

User selector

All users

All time

Commit History

Commits on Nov 1, 2025

• [CONTRIB]: Freewilson now keeps the coordinates passed in (#8868)

  Show description for c756aff
  bp-kelley

  authored
  c756aff

  Copy full SHA for c756aff

• Extra explanation of getPosition() and getReagents(). (#8909)

  DavidACosgrove

  authored
  b9b6078

  Copy full SHA for b9b6078

• Use adjustQueryProperties logic when dealing with dummy atoms in cxsmiles (#8907)

  bp-kelley

  authored
  c467856

  Copy full SHA for c467856

Commits on Oct 29, 2025

• Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813)

  Show description for a5347e7
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  a5347e7

  Copy full SHA for a5347e7

Commits on Oct 28, 2025

• Change docs in Python EmbedMultipleConfs. (#8900)

  Show description for dad4d39
  

  DavidACosgrove

  and

  David Cosgrove

  authored
  dad4d39

  Copy full SHA for dad4d39

Commits on Oct 24, 2025

• Partial fix to a problem with implicit Hs being written to SMARTS (#8893)

  Show description for 0ee9027
  greglandrum

  authored
  0ee9027

  Copy full SHA for 0ee9027

Commits on Oct 23, 2025

• Fixes #8890 (#8891)

  Show description for 8844c55
  greglandrum

  authored
  8844c55

  Copy full SHA for 8844c55

• remove (#8872)

  ricrogz

  authored
  e4c8ed7

  Copy full SHA for e4c8ed7

• make Point2D and Point3D constexpr (#8882)

  Show description for e625bdb
  greglandrum

  authored
  e625bdb

  Copy full SHA for e625bdb

Commits on Oct 22, 2025

• Fixes #8877 (#8886)

  greglandrum

  authored
  20907d3

  Copy full SHA for 20907d3

Commits on Oct 18, 2025

• set up performance benchmarks (#8865)

  bddap

  authored
  1ea159c

  Copy full SHA for 1ea159c

Commits on Oct 17, 2025

• Fixes #8726 (#8874)

  Show description for d985059
  

  ricrogz

  and

  greglandrum

  authored
  d985059

  Copy full SHA for d985059

• Fixes #8776 (#8875)

  Show description for 93d0f8b
  greglandrum

  authored
  93d0f8b

  Copy full SHA for 93d0f8b

Commits on Oct 16, 2025

• update .gitignore (#8871)

  Show description for 07e53b4
  bddap

  authored
  07e53b4

  Copy full SHA for 07e53b4

Commits on Oct 15, 2025

• address #8840 by implementing dpi parameter in PandasTools.SaveXlsxFromFrame() (#8841)

  Show description for 2400a54
  

  ptosco

  and

  ptosco

  authored
  2400a54

  Copy full SHA for 2400a54

Commits on Oct 14, 2025

• propagate string_view (#8858)

  ricrogz

  authored
  af4e8cf

  Copy full SHA for af4e8cf

Commits on Oct 11, 2025

• A fix and some refactoring for substructure highlighting in notebooks (#8851)

  greglandrum

  authored
  5ea3994

  Copy full SHA for 5ea3994

• allow default radii in the DCLV calculation (#8836)

  greglandrum

  authored
  3a4d4df

  Copy full SHA for 3a4d4df

Commits on Oct 10, 2025

• use bond labels in the ranking in MolFragmentToSmiles (#8861)

  greglandrum

  authored
  9fd5595

  Copy full SHA for 9fd5595

• Add extra info about return value. (#8860)

  DavidACosgrove

  authored
  dfdddb3

  Copy full SHA for dfdddb3

Commits on Oct 9, 2025

• Use std::string_view for property keys (#8844)

  Show description for 7d1e662
  

  ricrogz

  and

  greglandrum

  authored
  7d1e662

  Copy full SHA for 7d1e662

• Use properties in the MolDrawOptions python wrappers to make setting/getting colours easier (#8857)

  Show description for ad1fcb5
  greglandrum

  authored
  ad1fcb5

  Copy full SHA for ad1fcb5

• Fix a couple issues related to atom list handling in V3000 mol blocks (#8824)

  Show description for 00583fc
  greglandrum

  authored
  00583fc

  Copy full SHA for 00583fc

• Install expat lib in static builds (#8832)

  Show description for 350c22f
  ricrogz

  authored
  350c22f

  Copy full SHA for 350c22f

• Allow labeled atoms to have working queries (#8849)

  Show description for b0ef80d
  

  bp-kelley

  and

  Brian Kelley

  authored
  b0ef80d

  Copy full SHA for b0ef80d

• same docs for same behaviour (#8854)

  nmaeder

  authored
  686ca3f

  Copy full SHA for 686ca3f

• Merge simple AND queries onto atoms. (#8830)

  Show description for 9eaa193
  

  ricrogz

  and

  greglandrum

  authored
  9eaa193

  Copy full SHA for 9eaa193

Commits on Oct 8, 2025

• Add safeSetattr to more params / options objects (#8842)

  Show description for db93262
  nmaeder

  authored
  db93262

  Copy full SHA for db93262

• add Reaction From Smiles python wrapper (#8843)

  Show description for b2fe43a
  

  RPirie96

  and

  greglandrum

  authored
  b2fe43a

  Copy full SHA for b2fe43a

• Refactor iostreams includes (#8846)

  Show description for 7b7a8a4
  ricrogz

  authored
  7b7a8a4

  Copy full SHA for 7b7a8a4

Commits on Oct 5, 2025

• Minor refactor of the python wrappers (#8847)

  Show description for a4b63d7
  ricrogz

  authored
  a4b63d7

  Copy full SHA for a4b63d7

• new release prep (#8848)

  greglandrum

  authored
  66787fe

  Copy full SHA for 66787fe

Commits on Oct 3, 2025

• run clang-tidy and clang-format on the chemdraw files (#8837)

  Show description for 6b30df1
  greglandrum

  authored
  6b30df1

  Copy full SHA for 6b30df1

• link expat to ChemDraw_static (#8839)

  ricrogz

  authored
  158db5d

  Copy full SHA for 158db5d

Commits on Oct 2, 2025

• Fixes a leak in ChemDraw code (#8828)

  Show description for fbf4990
  ricrogz

  authored
  fbf4990

  Copy full SHA for fbf4990

Pagination

Previous

Next