A novel methodology to derive adjacency matrices for 3-dimensional molecules is presented in this work. These matrices, which are derived from atomic quantum similarity calculations, allow redefining several adjacency matrix-based topological indices, such as Randić, Zagreb or Chi's. The present derivation is built upon a previous work, where a simpler class of density function was used to desc...

A comparison of the performance of molecular descriptors of different types was conducted. The study was concentrated on determining which descriptors are included in the best linear multivariate regression models constructed for modeling various physicochemical properties (melting point, boiling point, refractive index, molar volume, and density) and biological activities (anaesthetic activity...

Clear indication has it in numerous studies that a strong inherent relationship exists between the chemical characteristics of chemical compounds and drugs (e.g., boiling point and melting point) and their molecular structures. There are several topological indices are defined on these chemical molecular structures and they can help researchers better understand the physical features, chemical ...

During the last two decades a large number of numerical graph invariants (topological indices) have been defined and used for correlation analysis in theoretical chemisty, pharmacology, toxicology, and environmental chemistry. However, no systematic study has been undertaken to determine to what extent these indices are correlated with each other. In the present paper we have carried out a prin...

The degeneracy of topological distance sum (DS) and distance degree sequence (DDS) of small fullerenes is analyzed. The degeneracy of the two topological descriptors is determined by comparing the topological equivalence classes of the fullerene atoms with the DS and DDS classes, respectively. On the basis of DS and DDS degenerated fullerene graphs and by using two previously demonstrated theor...

The forgotten topological index of a molecular graph $G$ is defined as $F(G)=sum_{vin V(G)}d^{3}(v)$, where $d(u)$ denotes the degree of vertex $u$ in $G$. The first through the sixth smallest forgotten indices among all trees, the first through the third smallest forgotten indices among all connected graph with cyclomatic number $gamma=1,2$, the first through<br /...