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Chemical Graph Theory

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3 domain-specific abstractions whose origin domain is Chemical Graph Theory.

  • Randić index — A graph invariant summing the reciprocal square root of endpoint-degree products over all edges, widely used as a molecular connectivity descriptor.
  • Wiener index — The sum of shortest-path distances over all unordered vertex pairs of a connected graph.
  • Zagreb indices — Degree-based graph invariants, especially sums of squared vertex degrees or products of endpoint degrees, originally used as molecular topological descriptors.