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SMILES (Simplified Molecular Identification and Line Entry System): A Line Notation and Computerized Interpreter for Chemical Structures

机译:smILEs(简化分子识别和线路输入系统):化学结构的线符号和计算机化解释器

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摘要

A line notation syntax and software interpreter for specifying chemical structures on small and large computers is presented. The Simplified Molecular Identification and Line Entry System, SMILES, contains the advantages of line notations for specifying structures but avoids the complexity of rules found in notations such as WLN. By encoding many chemical 'rules' into the interpreter, SMILES can be used to define molecular topology with five simple conventions.

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