Computer language SMILES

Much of this book is a discussion of computer languages. SQL is a type of programming language. Becoming fluent in SQL helps make the most of a relational database. SMILES, SMARTS, and SMIRKS are chemical computer languages that express many fundamental aspects of chemical structure. Becoming fluent in all these languages will help you create... 

Chemical structures can be transformed into a language for computer representation via line notations such as ROSDAL, SMILES, Sybyl. 

Weiniger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. / Chem Inf Comput Sci 1988 28 31-6. 

Computer-Aided Property Estimation Computer-aided structure estimation requires the structure of the chemical compounds to be encoded in a computer-readable language. Computers most efficiently process linear strings of data, and hence linear notation systems were developed for chemical structure representation. Several such systems have been described in the literature. SMILES, the Simplified Molecular Input Line Entry System, by Weininger and collaborators [2-4], has found wide acceptance and is being used in the Toolkit. Here, only a brief summary of SMILES rules is given. A more detailed description, together with a tutorial and examples, is given in Appendix A. 

Weininger, D., SMILES, A Chemical Language and Information System 1. Introduction to Methodology and Encoding Rules. J. Chem. Inf. Comput. Sci., 1988 28, 31-36. 

Weininger, D. 1988. SMILES a chemical language and information system. Journal of Chemical Information and Computer Sciences, 28(1) 31—36. 

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