A two-path recursive relational database structure for molecular information systems.

Abstract

A recursive relational database structure, called the two-path structure, is proposed for holding data about the properties and structure of molecules. The two-path database approach solves certain severe restriction problems by providing two pathways to the structure of complex chemical entities. One pathway permits a fast descent to the atomic structure in terms of correct IUPAC carbon atom occurrence numbers. The other pathway descends through the molecular substructures, which can be referenced at any level in retrievals. The database appears to be capable of faithfully recording the structure of all chemical entities, including proteins and enzymes.