A CONVENIENT NOTATION SYSTEM FOR ORGANIC STRUCTURE ON THE BASIS OF CONNECTIVITY STACK
A CONVENIENT NOTATION SYSTEM FOR ORGANIC STRUCTURE ON THE BASIS OF CONNECTIVITY STACK
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DOI：
10.1021/ci00044a005
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发表时间：
1984-01-01
期刊：
影响因子：
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通讯作者：
SASAKI, S
中科院分区：
文献类型：
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作者：
ABE, H;KUDO, Y;SASAKI, S
针对连通性堆栈的应用，开发了一种方便的有机结构符号系统。用户通过相当简单的程序，使用事先准备好的35个代码，为一个结构任意编码的符号，在计算机中自动进行规范化。根据将代码重新排列成字典顺序的规则，用户给出的符号是标准化的。对每个标准符号及其排列导数的连通性堆栈进行估计。堆栈最大的符号被认为是规范的。这种表示法由于极其简单，将在结构操作领域得到广泛应用。研究了几种有机结构的表示方法，用于计算机辅助结构的存储和检索。线性表示法和连接表法是化学结构拓扑无二义性和唯一性表示的两种主要技术。连接表描述指定了一个分子的所有原子（氢通常被抑制），并且可以明确地描述每个原子的连通性。另一方面，线性表示法的一个特点是，化学结构可以用字母、数字和一些符号更紧凑地表示出来。通常，用于表示结构的字母、数字和符号的数量要比结构中包含的原子数量少得多。根据这种紧凑性，对于在计算机中处理的大量结构的编译，线性表示法似乎比连接表法更可取。然而，线性表示法的规范化过程通常是如此繁琐和复杂，以至于用户对采用这些方法犹豫不决。本文提出了一种新的基于“连通性堆栈”的有机结构自动标注系统CANOST (autoCANOni-calization system for organic STructures)，该系统已由YK和ss3出版。(1)用户通过稍后描述的相当简单的程序任意给出的符号在计算机中自动规范化。(2)表一所列的35个表示原子、原子团、离子电荷和其他符号被用来作任意标记。两到三个小时通常足以让一个化学初学者学会如何编码化学结构。(3)虽然大多数结构都是用35个字母表示的，但如果有必要，可以添加任何由四个字母组成的其他符号。(4)符号可以很容易地转换成
A convenient notation system for organic structures has been developed for the applicationof the connectivity stack. A notation arbitrarily encoded for a structure by a user through a rather simple procedure using 35 codes, which have been previously prepared, is automatically can-onicalized in a computer. The notation given by the user is standardized according to the rules for rearranging the codes into a dictionary order. The connectivity stack is estimated for each of the standard notations and its permuted derivatives. Thenotation whose stack is the largest amount is decidedto be canonical. This notation method will be widely applicable in the field of structure manipulation because of its extreme simplicity.Several methods for the representation of organic structures have been investigated for computer-aidedstorage and retrieval of the structures. 1 Linear notations and connection table methods are two major techniques for the topologically un-ambiguous and unique representation of chemical structures. 2 The connection table descriptions specify all the atoms of a molecule (hydrogen is often suppressed) and may explicitly describe the connectivity of each atom. On the other hand, one of the features of the linear notation method is that chemical structure can be expressed more compactly by the use of letters, numerals, and some symbols. The number of letters, numerals, and symbols used to represent a structure is, in general, much fewer than the number of atoms included in the structure. According to such compactness, the linear notation method seems to be more preferable than the con-nection table method for compilation of a vast number of structures to be treated in a computer. However, the procedure for canonicalization of a linear notation is generally so tedious and complicated that users hesitate to adopt the methods. In thispaper, we present a new notation system on the basis of a “connectivity stack”, which has been published by YK and SS 3 Thenotation system, CANOST (autoCANOni-calization system for organic STructures), has the following features.(1) The notation given arbitrarily by the user through rather simple procedures described later is automatically canonicalized in a computer.(2) Thirty-five symbols ex-pressing atoms, atomic groups, ionic charges, and others as listed in Table I are used tomake the arbitrary notation. Two or three hours is normally sufficient to learn how to encode chemical structures for even a beginner in chemistry.(3) Though most of structures are expressed with the 35 items, any other symbols consisting of up to four letters may be added if necessary.(4) The notation can be easily converted into