Chemistry Cartridge: LOOKFOR

Daylight 4.61, dayblob 46107, Oracle Server 8.13

The Chemistry Cartridge adds the LOOKFOR operator to SQL. When applied to a SMILES-containing column in a table, rows containing the exactly the same structure as a given SMILES will be selected. This is a fast search which is done by indexed (hashed) retrieval. Other examples are also available.

Oracle table: COMPOUND_118616 (nci95 structures)
Look for the following structure:

Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

SQLPLUS session follows (show .sql file):


TO_CHAR(SYSDATE,'MM:
--------------------
10:21:1998, 10:10:59

Elapsed: 00:00:00.01
old   1: select compound_id, smiles from COMPOUND_118616 where LookFor(smiles,'&1')=1
new   1: select compound_id, smiles from COMPOUND_118616 where LookFor(smiles,'Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C')=1

     ID SMILES
------- ----------------------------------
 112391 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

Elapsed: 00:00:00.13

TO_CHAR(SYSDATE,'MM:
--------------------
10:21:1998, 10:10:59

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