http://www.gnova.com/pgchem/cup2005/

Using OEChem to Extend PostgreSQL

• SQL Functions
  • cansmiles, keksmiles
    • oe_cansmiles(character varying Smiles) returns (character varying)
    • oe_keksmiles(character varying Smiles) returns (character varying)
  • impsmiles and Smarts H-atoms
    • oe_impsmiles(character varying Smiles) returns (character varying)
    • Smiles may not be the Smarts you expected
      CN(*)C(=O)Cc1ccccc1 vs. [CH3]N(*)C(=O)[CH2]c1[cH][cH][cH][cH][cH]1
  • matches, count_matches
    • oe_matches(character varying Smiles, character varying Smarts) returns (boolean)
    • oe_count_matches(character varying Smiles, character varying Smarts) returns (integer)