The Chemistry Cartridge adds the NEAREST operator to SQL. When applied to a SMILES-containing column in a table, rows containing structures which match a given SMARTS pattern will be selected. This very powerful search is primarily useful for advanced users. Though this search is highly optimized, it can be relatively slow if all query nodes contain variablity. Note that this search takes a SMARTS (pattern) as input rather than a SMILES (structure). 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, 12:53:09

Elapsed: 00:00:00.01
old   3: where Nearest(smiles,'&1','&2')=1
new   3: where Nearest(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','10')=1

     ID SMILES
------- ------------------------------------------------------------------------
  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
  44930 C1CCC(=CC1)C2=CCCCC2
   5406 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
  94006 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
  53509 CC(=CC=O)C=CC1=C(C)CCCC1(C)C
  67041 CC1(C)C2CC1C(=CC2)C=C
  53560 CC(=O)C(=CC1=C(C)CCCC1(C)C)C
  58171 CC(C)CCCC(C)C1CCC2C3CC=C4C=C(C)CCC4(C)C3CCC12C
  58381 CC(=O)C=CC1=C(C)CCCC1(C)C
  67428 CC(C)CCCC(C)C1CCC2C3CC=C4C=CCCC4(C)C3CCC12C

10 rows selected.

Elapsed: 00:00:00.86

TO_CHAR(SYSDATE,'MM:
--------------------
10:22:1998, 12:53:09