Cheminformatics with RDKit for DuckDB - SMILES/SDF molecules, substructure search, and molecular descriptors.
Maintainer(s):
bodowd
Compatibility Matrix
This table covers all DuckDB releases that have not reached end-of-life, including LTS releases, and shows the 2 most recent patch releases of each. Older patch releases are not listed, but the extension may be available for them as well.
| Platform | 1.4.4 | 1.4.5 | 1.5.5 | 1.5.6 | 2.0.0 |
|---|---|---|---|---|---|
| Linux AMD64 | |||||
| Linux ARM64 | |||||
| macOS AMD64 | |||||
| macOS ARM64 | |||||
| Windows AMD64 | |||||
| Windows ARM64 | |||||
| WebAssembly |
Installing and Loading
INSTALL duckdb_rdkit FROM community;
LOAD duckdb_rdkit;
Added Functions
| function_name | function_type | description | comment | examples |
|---|---|---|---|---|
| is_exact_match | scalar | NULL | NULL | |
| is_substruct | scalar | NULL | NULL | |
| mol_amw | scalar | NULL | NULL | |
| mol_exactmw | scalar | NULL | NULL | |
| mol_from_smiles | scalar | NULL | NULL | |
| mol_hba | scalar | NULL | NULL | |
| mol_hbd | scalar | NULL | NULL | |
| mol_logp | scalar | NULL | NULL | |
| mol_num_rotatable_bonds | scalar | NULL | NULL | |
| mol_qed | scalar | NULL | NULL | |
| mol_to_rdkit_mol | scalar | NULL | NULL | |
| mol_to_smiles | scalar | NULL | NULL | |
| mol_tpsa | scalar | NULL | NULL | |
| read_sdf | table | NULL | NULL | |
| read_sdf_auto | table | NULL | NULL |
Overloaded Functions
This extension does not add any function overloads.
Added Types
| type_name | type_size | logical_type | type_category | internal |
|---|---|---|---|---|
| Mol | 16 | BLOB | NULL | true |
Added Settings
This extension does not add any settings.