What is a SMILES code?
SMILES is a line notation used for encoding the 2-dimensional structures of organic molecules. A couple of simple examples are benzene, which is coded as c1ccccc1, and acetone, which is coded as CC(C)=O. SMILES is used to encode molecular structures for Multicase databases. SMILES codes used with our software should be preceded by “-S” (i.e. Sc1ccccc1 for benzene), and should be no longer than 180 characters. Also, our program does not accept salts or clusters containing more than one molecular fragment. More information about SMILES codes including a tutorial is available at the following web site: http://www.daylight.com/smiles/.
