SMILES, a Chemical Language and Information System: 1: Introduction to Methodology and Encoding Rules

Abstract

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. © 1988, American Chemical Society. All rights reserved.