Issues
- 0
Carry over enhanced stereochemistry groups from reaction product templates to products
#7669 opened by jpfeuffer - 0
Highlighted hetero atoms disappear
#7654 opened by DavidACosgrove - 2
MergeQueryHs fails to detect explicit H involved in OR queries where there's more than 2 options in the query
#7687 opened by ricrogz - 2
More stable SMILES canonicalization function
#7759 opened by gentle1999 - 3
- 4
Many tests fail
#7779 opened by yurivict - 1
SDWriter did not write a mol to SD File
#7777 opened by ruslankotl - 6
RDKit 2024.03.6 fails to build on Mac with certain options
#7776 opened by ankane - 1
Weired behaviour of SMARTS ring opening
#7770 opened by GurevichPE - 0
Bond stereo information not permutation invariant
#7768 opened by JanCBrammer - 0
Bad 2-colour wedge
#7739 opened by DavidACosgrove - 0
Unreal conformers obtained after conformer generation and UFF optimization for molecules with -NO2 groups
#7762 opened by longdragoon - 4
- 0
Double-bond geometry lost from CXSMILES?
#7725 opened by greglandrum - 3
SaltRemover loses E/Z configuration
#7750 opened by JuniorSen - 0
Azure pipeline for minimal lib
#7753 opened by MichelML - 3
AtomValenceException for transition metal anion
#7746 opened by simonmb - 0
Enumerate Resonance Structures for Radical Species
#7745 opened by KShebek - 1
- 2
Python 3.13 support: _Py_IsFinalizing() has been removed from Python 3.13.
#7731 opened by kuelumbus - 0
Embed Molecule numerical instability edge case?
#7726 opened by fredtony - 3
- 2
Could NOT find Boost (missing: Boost_INCLUDE_DIR python) (Required is at least version "1.58.0") - when installing from source
#7717 opened by MKCarter - 1
MinimalLib Build Issue
#7714 opened by Suganesh-repo - 1
- 3
module 'rdkit.Chem.Fragments' has no attribute 'fr_xxxx'
#7710 opened by yang3227 - 0
module 'rdkit.Chem.Fragments' has no attribute 'fr_xxxx'
#7712 opened by yang3227 - 1
EnumerateStereoisomers gives index error with imine
#7707 opened by HellevdM - 0
Move calculation of molecular weight, exact molecular weight, and moleuclar formula to MolOps
#7701 opened by greglandrum - 2
- 3
Descriptors.NPR1 generates different value after #7535
#7697 opened by pechersky - 1
Smiles Parse Error after RDKit Canonicalization
#7696 opened by stanleyjs - 4
Isotopes when converting to molblock from smiles with R groups (using rdkit minilib)
#7676 opened by MariaDolotova - 1
Determine bonds calls debugMol in certain cases
#7691 opened by bp-kelley - 0
RDKitValidation doesn't catch some valence issues
#7689 opened by rvianello - 5
rdMolAlign.GetBestRMS gets stuck
#7685 opened by LiuCMU - 1
Chem.FindMolChiralCenters finds chiral center that is not a stereocenter.
#7684 opened by mc-robinson - 2
RDKit cannot pickle QueryAtoms with HasPropQuery
#7675 opened by jpfeuffer - 4
Stub for Draw.MolToImage has unknowns / no return type
#7682 opened by bionicles - 1
- 1
DLL load failed while importing rdBase on Windows with RDKit 2024.03.5 from conda-forge
#7679 opened by RMeli - 4
constrained minimization
#7671 opened by xiaohongniua2 - 3
- 1
RDKit PandasTools WriteSDF: RuntimeError: Bad pickle format: unexpected End-of-File while reading
#7666 opened by mainguyenanhvu - 0
Dative that not changing R/S chirality
#7655 opened by thegodone - 0
Dative remove partially double bond stereo
#7659 opened by thegodone - 0
Improve RemoveHs for stereoAtoms
#7656 opened by thegodone - 3
Removing radical electrons isn't applied well if there are atom mapping numbers
#7651 opened by iwyoo - 0
The Python type hint for GetMolLayers in RegistrationHash.py appears incorrect
#7650 opened by yechenqiao - 0
XXXInPlace() for multiple molecules: Return list of indices indicating failures
#7645 opened by alkorolyov