摘要
以链烃一阶分子连接性指数及其与状态方程参数的关系为基础，利用神经元网络预测与之对应的。然后根据、确定分子结构的路径指数并将其转换为与分子结构，构成基团相关的顶点度数，从而确定构成基团的种类与个数。
Molecular connectivity index 1X is used as structure description for molecular design of paraffins. Firstly, ANN is used to predict the corresponding 2X starting from 1X and the parameters of equation of state. Path indices 1P and 2P are determined and transformed into vertex indices 1D (i=1,2,3,4) based on 1X and 2X . Since 1D directly relates to the groups in molecular structures, type and number of the structural groups can be obtained by 1D .
出处
《计算机与应用化学》
CAS
CSCD
1998年第5期297-302,共6页
Computers and Applied Chemistry
基金
国家自然科学基金
