Wolfram Language

Find the Longest Path in a Molecule

Through-bond communication along pathways between chemically active centers underpins many molecular fields. This example uses GraphDistanceMatrix to find the longest bond pathway in a molecule.

Consider a tRNA connector.

The graph distance matrix contains the number of bonds between each pair of atoms.

Find the atoms terminating the longest path.

Find the shortest path between these atoms.

Visualize the path in 3D.

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