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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger

Journal of Chemical Information and Computer Sciences

Cilt: 28, Sayı: 1, 31-36, 1988

SMILES (Simplified Molecular Input Line Entry System) is a chemical notation system designed for modern chemical information processing. Based on principles of molecular graph theory, SMILES allows rigorous structure specification by use of a very small and natural grammar. The SMILES notation system is also well suited for high-speed machine processing. The resulting ease of usage by the chemist and machine compatability allow many highly efficient chemical computer applications to be designed including generation of a unique notation, constant-speed (zeroeth order) database retrieval, flexible substructure searching, and property prediction models.

Anahtar Kelimeler: SMILES, information systems, encoding

American Chemical Society

DOI: 10.1021/ci00057a005

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