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Issues list

MolToPDBFile() produced incorrect Hs records. bug
#8125 by AIDDHub was closed Dec 21, 2024
3
Any strategy to generate a set of all possible kekulized structures from a single, unkekulized input?
#8100 by DaRinker was closed Dec 15, 2024
1
Rascal returns empty results even when told not to bug
#8098 by DavidACosgrove was closed Dec 14, 2024 2024_09_4
1
Tanimoto score exceeds 1 for deuterium-containing molecules in rdShapeAlign.AlignMol() bug
#8096 by fulopjoz was closed Dec 16, 2024 2024_09_4
@greglandrum
1
rdDetermineBonds segfaults when called from readonly directory bug
#8092 by bp-kelley was closed Dec 15, 2024 2024_09_4
@greglandrum
reloading IPythonConsole breaks it bug
#8082 by greglandrum was closed Dec 14, 2024 2024_09_4
@greglandrum
MergeQueryHs fails when hydrogen is one of atoms on list
#8073 by hadoth was closed Dec 8, 2024
5
Hydrogen parsing in atom list SMARTS
#8072 by hadoth was closed Dec 8, 2024
7
SMARTS atom list parsing issue
#8071 by hadoth was closed Dec 8, 2024
2
ReplaceSubstructs() raises KekulizeException when replacement is phenyl
#8069 by linzihan322 was closed Dec 12, 2024
1
Adding Hs to a linear molecule throws "Cannot normalize a zero length vector" bug
#8065 by ricrogz was closed Dec 12, 2024 2024_09_4
Failed to run reactions after neutralization using Uncharger bug
#8064 by phonglam3103 was closed Dec 5, 2024
1
segfault when parsing molecule with high coordination number bug
#8060 by garaboncias was closed Dec 12, 2024 2024_09_4
@greglandrum
1
Remove warnings from npscorer.py Cleanup Code cleanup and refactoring
#8052 by mvisani was closed Nov 30, 2024 2024_09_4
1
install.md should be updated
#8038 by zengkaipeng was closed Nov 25, 2024
1
RDKit postgreSQL cartridge is_valid_smiles return false not a bug
#8028 by sitanshubhunia was closed Nov 25, 2024
3
MinimalLib and CFFI get_mol() will not remove Hs even when removeHs is set to true bug
#8027 by ptosco was closed Nov 30, 2024 2024_09_4
1
Question Mark Drawn In Molecule
#8026 by lounsbrough was closed Nov 28, 2024
11
Explicit valence for charged organic atoms when creating a MolBlock enhancement
#8023 by greglandrum was closed Nov 21, 2024 2024_09_3
DistanceConstraintContrib is not exposed to SWIG wrappers anymore bug
#8019 by ptosco was closed Nov 20, 2024 2024_09_3
RMS pruning in conformer generation misses conformers above the threshold bug
#8001 by fwaibl was closed Nov 14, 2024 2024_09_3
1
something related to the completeAromaticRings in rdRascalMCES bug
#7997 by rongfengzou was closed Nov 13, 2024
1
Can't generate all kekulization using rdkit not a bug
#7995 by xiaolinpan was closed Nov 10, 2024
2
Wrong SMARTS pattern in O-benzyl deprotection reaction bug
#7989 by marcobICR was closed Nov 7, 2024 2024_09_3
1
11
Morgan fingerprints with chirality distinguish chiral atoms too early bug
#7986 by greglandrum was closed Nov 5, 2024 2024_09_3
ProTip! Exclude everything labeled bug with -label:bug.