Molecular Graph Theory

Molecular graph theory is a branch of chemistry and mathematics that models molecules using graphs—diagrams where atoms are represented as points (vertices) and chemical bonds as lines (edges). This approach helps scientists analyze molecular structures, predict chemical properties, and understand how molecules behave. By translating complex 3D arrangements into simplified mathematical models, molecular graph theory provides valuable insights into molecular stability, reactivity, and interactions, facilitating advances in drug design, materials science, and chemical research.