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分子间可及性：分子连接性的意义。

Intermolecular accessibility: the meaning of molecular connectivity.

作者信息

Kier LB, Hall LH

机构信息

Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond 23298, USA.

出版信息

J Chem Inf Comput Sci. 2000 May;40(3):792-5. doi: 10.1021/ci990135s.

DOI:10.1021/ci990135s
PMID:10850784
Abstract

The molecular connectivity indices are shown to be the numerical possibilities of a molecule encountering another identical molecule, derived from the bond accessibilites of each. The meaning of the delta values and the significance of all suppressed X-H bonds is described. A new concept of the meaning of molecular connectivity, built around bimolecular encounter accessibility, is presented.

摘要

分子连接性指数显示为一个分子与另一个相同分子相遇的数值可能性，它源自每个分子的键可及性。文中描述了δ值的含义以及所有被抑制的X-H键的意义。提出了一个围绕双分子相遇可及性构建的分子连接性意义的新概念。

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