The quantitative structure-activity relationship (QSAR) models were developed for the toxicity by using the molecular connectivity index method.
选用分子连接性指数法对毒性数据进行定量结构活性关系(QSAR)研究。
This indices were derived from the substitution of the atom valence of vertex by atom radius in the calculations of the molecular connectivity indices.
这种修正的分子连接性指数是由原子半径取代原子的点价计算得来。
This article has presented a modified molecular connectivity indices used in the QSARs research of the aqueous solubilities of heterocyclic nitrogen compounds.
本文采用一种修正的分子连接性指数研究了氮杂环类化合物水溶解度的定量结构性质关系。
Based on the characteristics of molecular structure, the distance matrix was used to characterize the connectivity of the atoms in the molecule.
根据分子结构的特点，用距离矩阵表征分子中原子的连接性。
The bond connectivity topological index s I based on chemical bonds is defined and the molecular index s is formed by s I according to the properties of the top atoms and their bonds on the study.
以化学键为基础建构了键连接性指数及分子键连接性指数，该指数同时考虑顶点原子的化学特征及键的性质。
The bond connectivity topological index s I based on chemical bonds is defined and the molecular index s is formed by s I according to the properties of the top atoms and their bonds on the study.
以化学键为基础建构了键连接性指数及分子键连接性指数，该指数同时考虑顶点原子的化学特征及键的性质。
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