Topological indices are numbers that applied to a graph and can be used describe specific properties through algebraic structures. Algebraic theory is helpful tool in range of chemistry domains. Because it helps explain how the different symmetries molecules crystals affect their structure dynamics, powerful theoretical approach for forecasting both common uncommon characteristics molecules. A ...

The m-order connectivity index mχ(G) of a molecular graph G is the sum of the weights (di1di2 · · · dim+1) 1 2 , where di1di2 · · · dim+1 runs over all paths of length m in G and di denotes the degree of vertex vi. Dendrimer is a polimer molecule with a distinctive structure that resembles the crown of a tree. In this paper we compute second-order and third-order connectivity indices of an infi...

abstract. topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. graph theory is a delightful playground for the exploration of proof techniques in discrete mathematics and its results have applications in many areas of sciences. one of the us...

The similarity of 608 molecular descriptors (including topological and geometrical indices) is measured using correlation coefficients. The computations are based on a library of 10946 diverse compounds. As a result, the second Zagreb index M2 and mwc, the molecular walk count of length 3, were found and proven to be affine dependent: mwc = 2M2.

In theoretical chemistry, -modified Wiener index is a graph invariant topological index to analyze the chemical properties of molecular structure. In this note, we determine the minimum -modified Wiener index of graph with fixed connectivity or edge-connectivity. Our results also present the sufficient and necessary condition for reaching the lower bound.

ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...

For a connected graph G, the eccentric connectivity index (ECI) and the first Zagreb eccentricity index of G are defined as ( ) ( ) deg ( ) ( ) i c G i G i v V G ξ G v ε v   and ( 2 1 ) ( ) ( ) i G i v G V E G ε v   , respectively, where deg ( ) G i v is the degree of i v in G and ( ) G i ε v denotes the eccentricity of vertex i v in G. In this paper we compare the eccentric connectivity ...