PostgreSQL OpenEye cartridge benchmark based on ChEMBL15.

pgopeneye-benchmark.sql

-- set search_path = public, openeye;
 
DO $$
    DECLARE
        molregno integer;
        fp oefp;
    BEGIN
        FOR molregno, fp IN   SELECT cfp.molregno, cfp.circular_fp
                                FROM chembl.compound_oefps cfp
                            ORDER BY random() LIMIT 100
        LOOP
            EXECUTE
            '
               SELECT molregno, circular_fp % $1
                 FROM chembl.compound_oefps 
                WHERE circular_fp %? $1
             ORDER BY circular_fp <%> $1
             LIMIT 10;
            ' USING fp;
        END LOOP;
END$$;