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EmbedMolecule() returns the coordinates 0, 0, 0 for some peptides derived from MolFromHELM
bug
#7439
opened May 14, 2024 by
KYU49
Please consider exposing code for simplified enhanced stereo labels
enhancement
#7438
opened May 14, 2024 by
ZontaNicola
Molecule has planar amide nitrogen incorrectly flagged as _ChiralityPossible
bug
#7434
opened May 10, 2024 by
mark-cresset
Chem.CanonSmiles failed to generate unique smiles
bug
#7429
opened May 9, 2024 by
alkorolyov-selvita
SetRemoveSp3Stereo(False) does not keep isotope (deuterium) induced stereochemistry
bug
#7410
opened May 1, 2024 by
pechersky
2023.9.6 duplicate "self" argument in
rdfiltercatalog/__init__.pyi
bug
#7401
opened Apr 30, 2024 by
JHucker
DetectChemistryProblems fails with traceback when run on mols coming from aromatic SMARTS
bug
#7375
opened Apr 19, 2024 by
ricrogz
SMILES output option to disable the RDKit dative bond syntax
enhancement
#7372
opened Apr 19, 2024 by
johnmay
RegistrationHash.GetMolLayers does not distinguish atropisomers
bug
#7367
opened Apr 17, 2024 by
ricrogz
Pre-condition violations for BCUT descriptor calculations
bug
#7364
opened Apr 17, 2024 by
paulsonak
[regression] Could NOT find coordgen with RDK_INSTALL_STATIC_LIBS=OFF
bug
#7358
opened Apr 13, 2024 by
vedranmiletic
Add automatic data type inference to PandasTools.LoadSDF
enhancement
#7348
opened Apr 10, 2024 by
ichxw
The serialization of porphyrin to mol format introduces some double bonds with bond stereo 3/either
bug
#7306
opened Mar 27, 2024 by
rvianello
Atropisomeric stereo is removed during canonicalization when aryl ketone is present
bug
#7290
opened Mar 22, 2024 by
pechersky
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Updated in the last three days: updated:>2024-05-11.