ABSTRACT
Simplified Molecular Input Line Entry System (SMILES) is based on principles of molecular graph theory, which allows rigorous structure specification by use of a very small and natural grammar. SMILES notation consists of a series of characters containing no spaces (ASCII codes of corresponding symbols), was designed for a modern chemical information processing and is well suited for the era of computers and internet. SMILES is most commonly used for storage and retrieval of compounds across multiple computer platforms, and allows interpretation and generation of chemical notation, independent of the specific computer system in use. The five generic SMILES encoding rules for specifying SMILES for chemical structures (organic, inorganic, etc.) are corresponding to the specification of atoms, bonds, branches, ring closures, and disconnections. SMILES has become a part of languages for artificial intelligence or expert systems in chemistry and an entry system for chemical data.
