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A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds. [1] For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph ...
Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. [1] The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić [2] (also Harry Wiener and others). In 1988, it was ...
Market structure makes it easier to understand the characteristics of diverse markets. The main body of the market is composed of suppliers and demanders. Both parties are equal and indispensable. The market structure determines the price formation method of the market.
Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical ...
For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence. A graph is connected if there is at least one path between each pair of vertices. Although chemical mixtures [46] are one of the main interests of many chemists, due to the computational explosion, many structure generators output only ...
In terms of a graph-based computational procedure, SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph. The chemical graph is first trimmed to remove hydrogen atoms and cycles are broken to turn it into a spanning tree. Where cycles have been broken, numeric suffix labels are ...
Butane (C 4 H 10) has two different structural isomers: n-butane, with a linear structure of four carbon atoms, and isobutane, with a branched structure.The chemical graph for n-butane is a four-vertex path graph, and the chemical graph for isobutane is a tree with one central vertex connected to three leaves.
Chemical structures are presented to help readers understand the nature of the titled material. One can subdivide chemical compounds into two main groups: molecules, which includes most organic, polyatomic gases, and organometallic compounds, and nonmolecular species, which includes most purely inorganic compounds. The structures of many ...