共查询到20条相似文献,搜索用时 687 毫秒
1.
2.
3.
A novel topological index W(F) is defined by the matrices X, W, and L as W(F) = XWL. Where L is a column vector expressing the characteristic of vertices in the molecule; X is a row vector expressing the bonding characteristics between adjacent atoms; W is a reciprocal distance matrix. The topological index W(F), based on the distance-related matrix of a molecular graph, is used to code the structural environment of each atom type in a molecular graph. The good QSPR/QSAR models have been obtained for the properties such as standard formation enthalpy of inorganic compounds and methyl halides, retention indices of gas chromatography of multiple bond-containing hydrocarbons, aqueous solubility, and octanol/water partition of benzene halides. These models indicate that the idea of using multiple matrices to define the modified Wiener index is valid and successful. 相似文献
4.
5.
3D connectivity indices in QSPR/QSAR studies. 总被引:1,自引:0,他引:1
6.
Novel chirality descriptors derived from molecular topology 总被引:1,自引:0,他引:1
Golbraikh A Bonchev D Tropsha A 《Journal of chemical information and computer sciences》2001,41(1):147-158
7.
8.
9.
10.
11.
12.
13.
14.
15.
Marrero-Ponce Y Torrens F Alvarado YJ Rotondo R 《Journal of computer-aided molecular design》2006,20(10-11):685-701
16.
17.
18.
19.