Chemistry Cartridge: MATCHES

Daylight 4.61, dayblob 46107, Oracle Server 8.13

The Chemistry Cartridge adds the MATCHES 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.

Oracle table: COMPOUND_118616 (nci95 structures)
Search for structures which match the following pattern:


SQLPLUS session follows (show .sql file):

10:21:1998, 12:51:42

Elapsed: 00:00:00.00
old   2: where Matches(smiles,'&1')=1
new   2: where Matches(smiles,'Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C')=1

------- -----------------------------------------------------------------------------------------------------------------
   9712 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3cc(N=Nc4ccc(cc4)S(=O)(=O)Nc5onc(C)c5C)c6c(NC(=O)C(Cl)Cl)cccc6c3OC(=O)C(Cl)Cl)cc2)c1C
  21909 Cc1noc(NS(=O)(=O)c2ccc(N=C3C(=O)Nc4ccccc34)cc2)c1C
  64789 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3ccc(N)nc3N)cc2)c1C
  98540 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)c1C
 112391 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

Elapsed: 00:00:00.81

10:21:1998, 12:51:43

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