Neural Network-Topological Indices Approach to the Prediction of Properties of Alkene
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- 作者：Shuhui Liu ; Ruisheng Zhang ; Mancang Liu ; and Zhide Hu
- 刊名：Journal of Chemical Information and Modeling
- 出版年：1997
- 出版时间：November 1997
- 年：1997
- 卷：37
- 期：6
- 页码：1146 - 1151
- 全文大小：151K
- 年卷期：v.37,no.6(November 1997)
- ISSN：1549-960X
文摘
A topological indices vector of five parameters (
,P, w, l, s) including threegrades of structural informationwas set up as a molecular descriptor to predict the normal boilingpoint, the density, and the refractiveindex of alkenes with a neural network. The five parameters arethe connection index , the polarity numberp, w, l representing the effect of adouble bond on the properties, and s distinguishingenantiomers of alkenes.The estimation results show average accuracies of 1.3% withmaximum deviations of 16%.
,P, w, l, s) including threegrades of structural informationwas set up as a molecular descriptor to predict the normal boilingpoint, the density, and the refractiveindex of alkenes with a neural network. The five parameters arethe connection index , the polarity numberp, w, l representing the effect of adouble bond on the properties, and s distinguishingenantiomers of alkenes.The estimation results show average accuracies of 1.3% withmaximum deviations of 16%.