Daylight SMARTS patterns

Encoding the transformations made use of technology provided by Daylight Chemical Information Systems, Inc. (www.daylight.com). While most medicinal chemists are commonly aware of the SMILES (Simplified Molecular Input line Entry System) code created by Daylight, less familiar is their SMIRKS system for encoding transformations of one SMARTS pattern into another SMARTS pattern. Key to the... 

Daylight has extended SMILES rules to accommodate general descriptions of molecular patterns and chemical reactions (13). These SMILES extensions are called SMARTS and SMIRKS. SMARTS is a language for describing molecular patterns while SMIRKS defines rules for chemical reaction transformations. 

SMARTS - A Language for Describing Molecular Patterns, www. daylight.com/dayhtml/doc/theory/theory.smarts.html. 

Daylight provides SMARTS for formulating queries to retrieve substructures from a database. For example, the query [C, c] =, [C, c] will retrieve ah the struc-tirres from the database that have two carbons (aromatic/non-aromatic) cormected by a double or triple bond. SMARTS have been discussed in detail in Chap.2. We can formulate complex patterns using either SMARTS or recirrsive SMARTS to retrieve complex substructures. For example, we can formrrlate the fohowing query to find out structures containing Atoms that are within molecules which contain a Carbonyl group either resonance structure)" as a part of their structure. 

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