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
The Chemistry Cartridge adds the SIMILAR operator to SQL. When applied to a SMILES-containing column, rows containing structures which are similar to a given structure are selected. The binary Tanimoto coefficient is used for similarity determination: a value of 1.0 means "identical", 0.0 means "completely dissimliar". The level of similarity to be required is user-adjustable. At high levels (~0.8 or more), this is a fast, robust search type. At low levels (~0.65 or less), the results are not meaningful and result in large answer sets.
This example finds structures at least 0.80 similar to a given structure using svrmgr (rather than sqlplus to show the auxilliary operator score in action. Other examples are also available.
Oracle Server Manager Release 3.1.3.0.0 - Beta
(c) Copyright 1997, Oracle Corporation. All Rights Reserved.
Oracle8 Enterprise Edition Release 8.1.3.0.0 - Beta
With the Partitioning and Objects options
PL/SQL Release 8.1.3.0.0 - Beta
SVRMGR> Connected.
Timing ON
COMPOUND_I SCORE(1) SMILES
---------- ---------- --------------------------------------------------------------------------------
5406 0.847058833 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
44930 0.855263174 C1CCC(=CC1)C2=CCCCC2
46634 1.000000000 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
53509 0.825581372 CC(=CC=O)C=CC1=C(C)CCCC1(C)C
94006 0.837209284 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
5 rows selected.
Parse 0.00 (Elapsed) 0.00 (CPU)
Execute/Fetch 0.97 (Elapsed) 0.00 (CPU)
Total 0.97 0.00
Timing OFF
SVRMGR>
Server Manager complete.
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