Related Issues (20)
- PostgreSQL 17: ERROR: commutator operator = is already the commutator of operator =
- wrong ETKDG potential matching for non-aromatic rings with unsaturations
- GetConformers() returns an empty list. HOT 4
- Unexpected chirality obtained molecule loaded from sdf files using Chem.MolToSmiles(IsomericSmiles=True) HOT 3
- Should reactant/product property cache be updated in reaction constructor? HOT 2
- Support NumPy 2.0 HOT 3
- PostgreSQL cartridge: mol_to_ctab problems with v2k format and stereogroups HOT 4
- rdMolStandardize.Uncharger can break aromaticity without removing aromaticity flags, causing bad SMILES HOT 2
- Incorrect number of rings from GetSymmSSSR HOT 4
- No matching distribution found for rdkit==2024.3.3 HOT 1
- Tautomer enumeration can halt too soon when stereochemistry is present / not ignored HOT 1
- AttributeError: module 'pandas.io.formats.format' has no attribute 'get_adjustment' HOT 2
- Index anomaly with mol @= mol operator on PostgreSQL. Exact match is extremely slow! HOT 2
- A few namespaces and functions flagged as non-existent in VS Code HOT 1
- MolToSVG errors out HOT 1
- Canonical tautomer choice depends on stereochemistry elsewhere in the molecule HOT 1
- MolToSmiles is OK but MolFromSmiles is not OK HOT 1
- CDXML Parser doesn't recognize dative bonds
- To use rdkit.Chem.Fragments module to extract a substructure indices HOT 2
- atomChiralTypeFromBondDirPseudo3D fails for poorly scaled molecular coordinates
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from rdkit.