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:

O=C1CN(N=Cc2ccc(o2)N(=O)=O)C(=O)N1

SQLPLUS session follows (show .sql file):


TO_CHAR(SYSDATE,'MM:
--------------------
10:21:1998, 05:25:38

Elapsed: 00:00:00.00
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,'O=C1CN(N=Cc2ccc(o2)N(=O)=O)C(=O)N1')=1

no rows selected

Elapsed: 00:00:00.18

TO_CHAR(SYSDATE,'MM:
--------------------
10:21:1998, 05:25:38

Daylight Chemical Information Systems, Inc.
info@daylight.com