Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 13:12, 14 June 2005

Revision as of 22:16, 19 June 2005

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The '''simplified molecular input line entry specification''' or '''SMILES''' is a specification for unambiguously describing the structure of [[chemistry|chemical]] [[molecule]]s using short [[ASCII]] alpha-numeric [[string]]s. SMILES strings can be imported by most [[molecule editor]]s for conversion back into [[two-dimensional]] drawings or [[three-dimensional]] models of the molecules.

The SMILES specification was developed by David Weininger in the late 1980s. It has since been modified and extended by others, most notably by Daylight Chemical Information Systems Inc. Other 'linear' notations include the Wiswesser Line Notation (WLN), ROSDAL and SLN (Tripos Inc). Recently, it has been introduced [[InChI]] formula representation.

==Graph-based definition==