substructure_ora

substructure_ora.py

import cx_oracle
conn=cx_oracle.connect("dbname='template1' user='dbuser' password='mypass'")
cur = conn.cursor()
cur.execute("""SELECT *
FROM compound_mols
INNER JOIN molecule_dictionary ON (compound_mols.molregno = molecule_dictionary.molregno)
LEFT OUTER JOIN compound_structures ON (molecule_dictionary.molregno = compound_structures.molregno)
INNER JOIN chembl_id_lookup ON (molecule_dictionary.chembl_id = chembl_id_lookup.chembl_id)
LEFT OUTER JOIN compound_properties ON (molecule_dictionary.molregno = compound_properties.molregno)
WHERE (((sss(ctab,'O=C(Oc1ccccc1C(=O)O)C','ignore=all')=1))
       AND compound_structures.molregno IS NOT NULL
       AND chembl_id_lookup.entity_type = 'COMPOUND'
       AND compound_properties.molregno IS NOT NULL);""")