Bond, Bond-Type, and Total Linear Indices of the non-Stochastic and Stochastic Edge Adjacency Matrix. 1. Theory and QSPR Studies

Abstract:

Novel bond-level molecular descriptors based on linear maps similar to those defined in algebra theory are proposed. The kth edge-adjacency matrix (Ek) denotes the matrix of bond linear indices (non-stochastic) with respect to the canonical basis set. The kth stochastic edge-adjacency matrix, ESk, is here proposed as a new molecular representation easily calculated from Ek. Then, the kth stochastic bond linear indices are calculated using ESk as operators of linear transformations. In both cases, the bond-type formalism was developed. The kth non-stochastic and stochastic bond-type linear indices values are the sum of the kth nonstochastic and stochastic bond linear indices values for bonds of the same bond type, respectively. In the same way, the kth non-stochastic and stochastic total (whole-molecule) linear indices are calculated by summing up the kth non-stochastic and stochastic bond linear indices …

Año de publicación:

2005

Keywords:

Fuente:

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