Tuesday, October 12, 2010



something new to discover..

smiles..short form for
the simplified molecular input line entry specification..

a specification for unambiguously describing the structure of chemical molecules using short ASCII strings

Canonical SMILES Isomeric SMILES
the version of the SMILES specification that includes rules for ensuring that each distinct chemical molecule has a single unique SMILES representationthe version of the SMILES specification that includes extensions to support the specification of isotopes, chirality, and configuration about double bonds

A common application of Canonical SMILES is for indexing and ensuring uniqueness of molecules in a database
A notable feature of these rules is that they allow rigorous partial specification of chirality.

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