Tuesday, October 12, 2010

SMILES

The simplified molecular input line entry specification or SMILES is one of the topic in the chemsketch.
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.
 exercise 1

exercise 2

exercise 3

Application on some molecules

 



MoleculeStructureSMILES Formula
Dinitrogen N≡NN#N
Methyl isocyanate (MIC)CH3–N=C=OCN=C=O
Copper(II) sulfateCu2+ SO42-[Cu+2].[O-]S(=O)(=O)[O-]

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