Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 00:34, 23 December 2002

Revision as of 19:32, 26 August 2003

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of [[chemistry|chemicals]] using [[ASCII]] character strings. With a little bit of practice, these strings can be written, read, and understood directly; several molecular software packages can read or generate SMILES strings.

[[Atom]]s are represented by the standard abbreviation of the [[chemical element]]s, in square brackets, such as [Au] for [[gold]]. [[Hydroxide]] [[anion]] is [OH-]. If the brackets are omitted, the proper number of implicit hydrogen atoms is assumed; for instance the SMILES for [[water]] is simply O and that for [[ethanol]] is CCO. The [[chemical bond|double-bonded]] [[carbon dioxide]] is represented as O=C=O and the triple-bonded [[hydrogen cyanide]] as C#N.

[[Cyclohexane]] is represented as C1CCCCC1, the idea being that the two ones label the same position in the molecule, thus forming a ring with six carbons. Branches are described with parentheses, as in CCC(=O)O for [[propionic acid]] and FC(F)F, or alternatively C(F)(F)F, for [[fluoroform]].