In chemistry, topology provides a way of describing and predicting the molecular structure within the constraints of three-dimensional (3-D) space.
Molecular topology is a part of mathematical chemistry dealing with the algebraic description of chemical compounds so allowing a unique and easy characterization of them.
The analysis of these topologies, when combined with simple electrostatic theory and a few empirical observations, leads to a quantitative model of localized chemical bonding.
It is possible to set up equations correlating direct quantitative structure activity relationships with experimental properties, usually referred to as topological indices (TIs).
Topological indices are used in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure.