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Distance matrix
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=== Geometric-Distance Matrix === [[File:Geometric_distance_matrix.png|thumb|338x338px|Geometric distance matrix for 2,4-dimethylhexane]] While the graph-theoretical distance matrix 2-D captures the constitutional features of the molecule, its three-dimensional (3D) character is encoded in the geometric-distance matrix. The geometric-distance matrix is a different type of distance matrix that is based on the graph-theoretical distance matrix of a molecule to represent and graph the 3-D molecule structure.<ref name=":2" /> The geometric-distance matrix of a molecular structure {{Math|''G''}} is a real symmetric {{Math|''n'' x ''n''}} matrix defined in the same way as a 2-D matrix. However, the matrix elements {{Math|''D''<sub>ij</sub>}} will hold a collection of shortest Cartesian distances between {{Math|''i''}} and {{Math|''j''}} in {{Math|''G''}}. Also known as topographic matrix, the geometric-distance matrix can be constructed from the known geometry of the molecule. As an example, the geometric-distance matrix of the carbon skeleton of ''2,4-dimethylhexane'' is shown below:
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