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

Using OEChem to Extend PostgreSQL

• Tables and Columns
  • Structure Tables
    • Unique, indexable column (UniqID).
    • Smiles column, possibly serving as UniqID.
    • Other data, possibly.
  • Properties and experimental results tables
    • Many have UniqID column, keyed to structure table.
    • Foreign and/or primary key.
    • Many other tables without UniqID.
  • Molfile table/column.
    • Might be your primary structure data, with Smiles column
    • Might be for 2D/3D coords, with Smiles as primary.
    • Canonical Smiles preferred for primary UniqID.