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  2. Chemical graph generator - Wikipedia

    en.wikipedia.org/wiki/Chemical_graph_generator

    In graph theory, the degree of a vertex is its number of connections. In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence.

  3. Template : Did you know nominations/Chemical graph generator

    en.wikipedia.org/.../Chemical_graph_generator

    Main page; Contents; Current events; Random article; About Wikipedia; Contact us

  4. Chemical graph theory - Wikipedia

    en.wikipedia.org/wiki/Chemical_graph_theory

    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 ...

  5. Molecular model - Wikipedia

    en.wikipedia.org/wiki/Molecular_model

    (February 2023) (Learn how and when to remove this message) A molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses .

  6. Simplified Molecular Input Line Entry System - Wikipedia

    en.wikipedia.org/wiki/Simplified_Molecular_Input...

    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 ...

  7. Molecular graph - Wikipedia

    en.wikipedia.org/wiki/Molecular_graph

    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.

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