SMILES .2. ALGORITHM FOR GENERATION OF UNIQUE SMILES NOTATION
SMILES .2. ALGORITHM FOR GENERATION OF UNIQUE SMILES NOTATION
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DOI：
10.1021/ci00062a008
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发表时间：
1989-05-01
期刊：
影响因子：
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通讯作者：
WEININGER, JL
中科院分区：
文献类型：
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作者：
WEININGER, D;WEININGER, A;WEININGER, JL
SMILES化学符号语言在本系列的第一篇论文中介绍。处理化学信息的效率比传统方法更高，它代表了一种计算机化化学无门径的新途径。SMILES编写起来很简单，因为对化学家来说本来就很困难的规则和等级程序都交给了计算机算法。对于给定的化学结构，任意的SMILES符号可以采用许多同样有效的形式。一个必须是“唯一的”，以作为数据库和其他计算机应用程序结构的标识符。这是通过一种叫做CANGEN的方法完成的，它结合了两种不同的算法，CANON和GENES。第一阶段，CANON，用标准标签标记分子结构。该结构被视为具有节点（原子）和边（键）的图。每个原子根据其拓扑结构被赋予一个数字标签。在第二阶段，基因
The SMILES chemical notation language was introduced in the first paper of this series. 1 Processing chemical infor-mation with greater efficiency than conventional methods, it represents a new approach to computerized chemical no-menclature. SMILES is simple to write because rules and hierarchical procedures, which are inherently difficult for the chemist, are relegated to computer algorithms. For a given chemical structure, arbitrary SMILES notation can take many equally valid forms. One must emerge as “unique” to serve as the identifier of the structure for database and other com-puter applications.This is accomplished by a method called CANGEN that combines two separate algorithms, CANON and GENES. The first stage, CANON, labels a molecular structure with canonical labels. The structure is treated as a graph with nodes (atoms) and edges (bonds). Each atom is given a numerical label on the basis of its topology. In the second stage, GENES