直观队列命名法的基本原理及其在矩阵与拓扑指数计算中的应用

提出了一种用于拓扑结构输入的直观队列命名法(HQN)，该方法结合了二维联接表与线性命名输入法的优点。在直观队列命名法(HQN)中，原子用元素周期表中的字母表示，第一个字母用大写表示，第二个字母(如果存在)用小写表示。键由构成键的原子的编号联接来表示，单键由构成键的原子的编号一次联接表示，双键由构成键的原子的编号二次联接表示。三键由构成键的原子的编号三次联接表示。将分子中的键按顺序输入，然后将对应的原子类型标识在该原子的号码之后，同时输入字符串中，从而可得一个分子结构的HQN编码。该方法由分子的二维图可直观地直接得到，分子的编码由分子中的键与原子一个个排列而成，因而起名为直观队列命名法。在MATLAB环境下，用Matlab调入每个分子的字符串编码，然后对该编码进行识别与操作，并计算了8种矩阵，以及26种共300多个拓扑指数。

The basic principles of heuristic queue notation and its applications in calculation of matrix and topological index for topological graphs

The heuristic queue notation (H. Q. N. ) method for coding topological structure, combing the advantages of both the connection table and the linear notation method, is proposed. In the HQN method, the atoms are represented by the symbols of the element table, with the first capitalized letter and the second small letter (if exits). The bonds are denoted by the pair( s) of the labels of the atoms, in which simple bond is expressed as one pair of the two labels on the edge, and multiple bond are applied by the multiple times of the pair of the two labels on the edge. For molecule, the heuristic queue notation is coded sequentially by the pairs of labels of the atoms on the bonds, with the atom types (not carbon atom) following the labels, which is the origin of why the method is called as heuristic queue notation. Under the Matlab environment, the HQN codes are transferred to calculate 8 matrices, and 26 kinds of indices with more than 300 topological indices.