Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms
Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms
复制标题
基于分层有序扩展连接（HOC 程序）的化学结构的独特描述。
DOI：
10.1002/jcc.540060606
复制
发表时间：
1985
影响因子：
3
通讯作者：
D. Bonchev
中科院分区：
文献类型：
--
作者：
A. Balaban;O. Mekenyan;D. Bonchev
描述了一种迭代算法，用于寻找分子图中顶点（原子）的拓扑等价、排序和规范编号。像摩根算法，它是基于扩展的连接，但：（i）后者是分层使用，i。例如，仅对在前一次迭代中具有相同扩展连接性（等级）的顶点进行下一次迭代中的鉴别;（i i）在相等的扩展连接性下，通过相邻顶点的等级引入额外的鉴别;（iii）不存在“最佳名称”搜索;（iv）通过不同的程序区分和处理化学结构的三个复杂性水平。
An iterative algorithm is described for finding topological equivalence, ordering, and canonical numbering of vertexes (atoms) in molecular graphs. Like the Morgan algorithm, it is based on extended connectivities but: (i) the latter are used hierarchically, i. e., the discrimination in the next iteration is carried out only for the vertices having the same extended connectivities (ranks) at the previous iteration; (ii) at equal extended connectivities, additional discrimination is introduced by the ranks of adjacent vertices; (iii) there is no “best name” search; (iv) three levels of complexity of chemical structures are distinguished and handled by different procedures.