INTRODUCTION OF SMILE
Simplified molecular input line entry specification
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 .
Simplified Molecular Input Line Entry System (SMILES)
lWidely used AND computationally efficient
lUses atomic symbols and a set of intuitive rules
lUses hydrogen-suppressed molecular graphs (HSMG)
Canonical SMILES and Isomeric SMILES
lThe term Canonical SMILES refers to the version of the SMILES specification that includes rules for ensuring that each distinct chemical molecule has a single unique SMILES representation
–A common application of Canonical SMILES is for indexing and ensuring uniqueness of molecules in a database
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lThe term Isomeric SMILES refers to the version of the SMILES specification that includes extensions to support the specification of isotopes, chirality, and configuration about double bonds
–A notable feature of these rules is that they allow rigorous partial specification of chirality.
ORGANIC CHEMISTRY STRUCTURE-SMILE-
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