INCLUSION OF SYMMETRY AS A SHAPE ATTRIBUTE IN KAPPA-INDEX ANALYSIS
INCLUSION OF SYMMETRY AS A SHAPE ATTRIBUTE IN KAPPA-INDEX ANALYSIS
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DOI：
10.1002/qsar.19870060103
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发表时间：
1987-03-01
期刊：
影响因子：
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通讯作者：
KIER, LB
中科院分区：
文献类型：
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作者：
KIER, LB
引入对称性分子形状属性作为对 kappa 值编码的形状属性的补充。该属性由信息内容的香农方程索引，并指定为 0.vkappa。在多路径、路径和原子计数的框架内导出 kappa 值。引入了一种新过程，使用连接矩阵来计算表征分子中原子的唯一性或等效性的标签。这个标签称为相对拓扑状态，在香农方程中用于计算信息内容或0.vkappa。两个例子说明了0.vkappa 的实用性。与其他 kappa 值一起编码影响物理和生物特性的分子形状属性。
The molecular shape attribute of symmetry is introduced as a supplement to the shape attributes encoded by the kappa values. This attribute is indexed by the Shannon equation for information content and is designated as 0.vkappa. within the framework of multiple path, path and atom counts to derive the kappa values. A new procedure is introduced to calculate a label characterizing the uniqueness or equivalence of atoms in a molecule using the connection matrix. This label, called the relative topological state, is used in the Shannon equation to calculate the information content or 0.vkappa.. Two examples illustrate the utility of 0.vkappa. along with other kappa values to encode attributes of molecular shape influencing physical and biological properties.