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In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds.
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 ...
The complete graph on n vertices is denoted by K n.Some sources claim that the letter K in this notation stands for the German word komplett, [4] but the German name for a complete graph, vollständiger Graph, does not contain the letter K, and other sources state that the notation honors the contributions of Kazimierz Kuratowski to graph theory.
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 ...
If H is one of the graphs that does not occur as a subgraph, induced subgraph, or minor, then H is said to be forbidden. forcing graph A forcing graph is a graph H such that evaluating the subgraph density of H in the graphs of a graph sequence G(n) is sufficient to test whether that sequence is quasi-random. forest
The x-axis of a mass spectrum represents a relationship between the mass of a given ion and the number of elementary charges that it carries. This is written as the IUPAC standard m/z to denote the quantity formed by dividing the mass of an ion (in daltons) by the dalton unit and by its charge number (positive absolute value).
It is used in chemistry to keep track of the changes in amount of substance of the reactants and also organize a set of conditions that one wants to solve with. [1] Some sources refer to a RICE table (or box or chart) where the added R stands for the reaction to which the table refers. [ 2 ]
A table or chart of nuclides is a two-dimensional graph of isotopes of the elements, in which one axis represents the number of neutrons (symbol N) and the other represents the number of protons (atomic number, symbol Z) in the atomic nucleus. Each point plotted on the graph thus represents a nuclide of a known or hypothetical chemical element.