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Monday, January 10, 2011

SMILES

SMILES (Simplified Molecular Input Line Entry System) is a line notation (a typographical method using printable characters) for entering and representing molecules and reactions. SMILES contains the same information as might be found in an extended connection table. The primary reason SMILES is more useful than a connection table is that it is a linguistic construct, rather than a computer data structure. SMILES is a true language, albeit with a simple vocabulary (atom and bond symbols) and only a few grammar rules. SMILES representations of structure can in turn be used as "words" in the vocabulary of other languages designed for storage of chemical information (information about chemicals) and chemical intelligence (information about chemistry).











These properties open many doors to the chemical information programmer. Examples of uses for SMILES are:
  • Keys for database access
  • Mechanism for researchers to exchange chemical information
  • Entry system for chemical data
  • Part of languages for artificial intelligence or expert systems in chemistry

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