SMILES, A CHEMICAL LANGUAGE AND INFORMATION-SYSTEM .1. INTRODUCTION TO METHODOLOGY AND ENCODING RULES
SMILES, A CHEMICAL LANGUAGE AND INFORMATION-SYSTEM .1. INTRODUCTION TO METHODOLOGY AND ENCODING RULES
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DOI：
10.1021/ci00057a005
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发表时间：
1988-02-01
期刊：
影响因子：
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通讯作者：
WEININGER, D
中科院分区：
文献类型：
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作者：
WEININGER, D
SMILES（SimplifiedMolecular Input Line Entry System）是为现代化学信息处理而设计的化学符号系统。基于分子图论的原理，SMILES允许通过使用非常小和自然的语法进行严格的结构规范。SMILES符号系统也非常适合高速机器处理。由此产生的化学家易于使用和机器兼容性允许设计许多高效的化学计算机应用程序，包括生成独特的符号、恒速（零阶）数据库检索、灵活的子结构搜索和属性预测模型。
SMILES (SimplifiedMolecular 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.