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Pull requests list

No coords atropisomers - fix smiles output of atrop wedges after reordering
#7418 opened May 2, 2024 by tadhurst-cdd Loading…
3
allow static builds to work with clang and no coordgen
bug infrastructure build infrastructure and the like
#7416 opened May 2, 2024 by greglandrum Loading… 2024_03_3
1
Make CXSMILES writer use the default conformer ID
#7415 opened May 2, 2024 by greglandrum Loading…
2
1
fix a lifetime bug in the fingerprint generator
bug
#7408 opened May 1, 2024 by greglandrum Loading… 2024_03_3
Cleanup: Force field
#7406 opened Apr 30, 2024 by AnnaBruenisholz Loading…
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…
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
2
Fixes #7375
#7381 opened Apr 22, 2024 by ricrogz Loading…
1
Expose replaceAtomWithQueryAtom to Python
enhancement
#7380 opened Apr 22, 2024 by DavidACosgrove Loading… 2024_03_3
6
Decrease volumeTolerance threshold to calculate chirality on molecules
#7376 opened Apr 19, 2024 by pechersky Loading…
1
Prefer wedging ring bonds around atropisomers
#7373 opened Apr 19, 2024 by greglandrum Loading…
1
7
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
Update MinimalLib for Function Exposure: runReactants
#7210 opened Mar 4, 2024 by syedzayyan Loading…
7
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
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