Pull requests: rdkit/rdkit
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Optionally limit the MolStandardize::Uncharger to only alter the protonation state
#7458
opened May 23, 2024 by
rvianello
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[WIP] Favor nonwedged bonds in kekulization
enhancement
#7456
opened May 23, 2024 by
greglandrum
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MaeWriter: handle the R group label property and update the Maestro property prefixing
#7454
opened May 21, 2024 by
ricrogz
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Valence clean-up
bug
changes results
Cleanup
Code cleanup and refactoring
#7397
opened Apr 28, 2024 by
ptosco
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[WIP] migrate cmake to use FindPython instead of FindPythonInterp+FindPythonLibs
#7393
opened Apr 27, 2024 by
rvianello
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Decrease volumeTolerance threshold to calculate chirality on molecules
#7376
opened Apr 19, 2024 by
pechersky
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Improve PDB formatting with incomplete Monomer info
#7286
opened Mar 21, 2024 by
fwaibl
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1 of 3 tasks
Support allenes in canonicalizing double bonds, fixes #7044
#7137
opened Feb 5, 2024 by
pechersky
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Refactor smiles parsing code to use C++ lexer and parser (#7015)
#7016
opened Jan 1, 2024 by
whosayn
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Fix code formatting in docstrings for a few functions
#6848
opened Oct 28, 2023 by
bertiewooster
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