Chemistry Cartridge: CONTAINS

Daylight 4.61, dayblob 46107, Oracle Server 8.13

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.

Oracle table: COMPOUND_118616 (nci95 structures)
Search for structures containing the following substructure:


SQLPLUS session follows (show .sql file):

10:21:1998, 05:24:44

Elapsed: 00:00:00.01
old   2: where Contains(smiles,'&1')=1
new   2: where Contains(smiles,'O=C1CN(N=Cc2ccc(o2)N(=O)=O)C(=O)N1')=1

no rows selected

Elapsed: 00:00:00.79

10:21:1998, 05:24:45

Daylight Chemical Information Systems, Inc.