Structural data representation and search for structural analogs in molecular spectroscopy databases

A method for encoding structural formulas of organic compounds using two varieties of the tree code is suggested. The tree code is a sequence of symbols, each corresponding to an edge of a molecular graph traced around in width or in depth. The deep tree code provides compact storage of structural formulas and rapid substructure search. The wide tree code is a basis for a structure collection classifier providing quick access to structurally related compounds. Three techniques for selecting structural analogs of the compound using the classifier are proposed. Databases on mass and¹³C NMR spectra serve as illustrations. Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 6, pp. 1129–1139, November–December, 1996. Translated by L. Smolina