Tuesday, 12 October 2010

SMILES =)



The simplified molecular input line entry specification or SMILES is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.

In July 2006, the IUPAC introduced the InChI as a standard for formula representation. SMILES is generally considered to have the advantage of being slightly more human-readable than InChI; it also has a wide base of software support with extensive theoretical (e.g., graph theory) backing.



Example of some reaction in SMILES:

Reaction SMILES Name
[I-].[Na+].C=CCBr>>[Na+].[Br-].C=CCI displacement reaction
(C(=O)O).(OCC)>>(C(=O)OCC).(O) intermolecular esterification



for more example of reaction SMILES,click here.

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