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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。
An intuitive queue nomenclature (HQN) for topology input is proposed, which combines the advantages of two-dimensional join tables and linear naming input methods. In Intuitive Queue Nomenclature (HQN), atoms are represented by the letters in the periodic table, the first letter in uppercase and the second letter, if any, in lowercase. The bond is represented by a numbered connection of the atoms making up the bond, the single bond is represented by a single bond of the number of atoms making up the bond, the double bond is represented by the number two bond of the atoms making up the bond, Said. Enter the key in the molecule in order, and then identify the corresponding atomic type after the atomic number, enter the string at the same time, so as to obtain a HQN code of the molecular structure. This method can be directly and directly obtained from the two-dimensional map of the molecule. The code of the molecule is arranged one by one from the key and the atom in the molecule, hence the name of the intuitive queue nomenclature. In the MATLAB environment, the string encoding of each molecule is transferred by Matlab, and then the encoding is identified and operated. Eight kinds of matrices and 26 kinds of more than 300 topological indices are calculated.