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Pull requests list

Geometry
Cleanup Code cleanup and refactoring
#7433 opened May 10, 2024 by AnnaBruenisholz Loading… 2024_03_3
10
Handle query atoms and bonds in SWIG wrappers
#7431 opened May 9, 2024 by jones-gareth Loading…
fix: Add aromatic aluminium token
#7428 opened May 9, 2024 by iwyoo Loading…
1
2
Fixes #7367
#7426 opened May 8, 2024 by ricrogz Loading…
1
Valence clean-up
bug changes results Cleanup Code cleanup and refactoring
#7397 opened Apr 28, 2024 by ptosco Loading…
[WIP] migrate cmake to use FindPython instead of FindPythonInterp+FindPythonLibs
#7393 opened Apr 27, 2024 by rvianello Loading…
1
Allow disabling output of dative bonds to SMILES
bug enhancement
#7384 opened Apr 23, 2024 by greglandrum Loading…
2 tasks done
2024_03_3
1
4
Fixes #7375
#7381 opened Apr 22, 2024 by ricrogz Loading…
1
2
Decrease volumeTolerance threshold to calculate chirality on molecules
#7376 opened Apr 19, 2024 by pechersky Loading…
1
Rascal exactConnectionsMatch bug
#7359 opened Apr 13, 2024 by DavidACosgrove Loading…
4
Support writing CX extensions in reactions
#7340 opened Apr 8, 2024 by rachelnwalker • Draft
4
RGD highlights as in blog post
#7322 opened Apr 2, 2024 by ptosco Loading…
MinimalLib Function Exposure: Scaffold Networks
#7312 opened Mar 28, 2024 by syedzayyan Loading…
3
Improve PDB formatting with incomplete Monomer info
#7286 opened Mar 21, 2024 by fwaibl Loading…
1 of 3 tasks
DO NOT MERGE--test of docs preview
#7219 opened Mar 7, 2024 by bertiewooster Loading…
10
Support allenes in canonicalizing double bonds, fixes #7044
#7137 opened Feb 5, 2024 by pechersky Loading…
1
4
Enhanced Stereochemistry canonicalization errors
#7041 opened Jan 12, 2024 by tadhurst-cdd Loading…
@greglandrum
12
Refactor smiles parsing code to use C++ lexer and parser (#7015)
#7016 opened Jan 1, 2024 by whosayn Loading…
refactor: replace boost::shared_ptr with std::shared_ptr
#6923 opened Nov 15, 2023 by e-kwsm • Draft
conan build 97% success
#6850 opened Oct 29, 2023 by HokageM Loading…
3
Fix code formatting in docstrings for a few functions
#6848 opened Oct 28, 2023 by bertiewooster Loading…
4
Multi-Conformer Reader #1125
#6821 opened Oct 20, 2023 by RPirie96 Loading…
3
Add support for vcpkg
#6794 opened Oct 9, 2023 by SPKorhonen Loading…
2
Improved handling of SP/TB/OH reording in SMILES/SMARTS.
#6777 opened Oct 4, 2023 by johnmay Loading…
Stereochemistry of implicit neighbours
#6772 opened Oct 3, 2023 by johnmay Loading…
3
ProTip! Exclude everything labeled bug with -label:bug.