v0.3.0

Added

• read_sdf to query sdf files using sql and duckdb
• sdf replacement scan to automatically detect .sdf and execute sql against it

v0.2.0

Added

• mol_qed to calculate the quantitative estimate of drug-likeness (QED)

Changed

• mol_from_smiles returns null if molecule cannot be made from SMILES
• Casting varchar to mol returns null if molecule cannot be made from SMILES

Note: the github actions workflow for building the linux binary is not working. You will need to build your own for linux for now.

v0.1.0

Added

• Functions to convert between SMILES and Mol objects
  • mol_from_smiles
  • mol_to_smiles
• Comparison functions
  • is_exact_match
  • is_substruct