The Chemistry Cartridge adds chemical functionality to the SQL CONTAINS operator. When applied to a SMILES-containing column, structures may be selected which contain a substructure which is given as a SMILES. This is the classic "substructure search". WARNING: Searching for superstructures of common substructures like CCC is not advised: it will take a long time, produce a lot of output, and the results will not be very interesting. Other examples are also available.

CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

TO_CHAR(SYSDATE,'MM:
--------------------
10:22:1998, 12:49:05

Elapsed: 00:00:00.01
old   2: where Contains(smiles,'&1')=1
new   2: where Contains(smiles,'CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C')=1

     ID SMILES
------- --------------------------------------------------------------------------------
  16714 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C
  46634 CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C

Elapsed: 00:00:00.77

TO_CHAR(SYSDATE,'MM:
--------------------
10:22:1998, 12:49:06