Maximal common substructure search algorithms

Early Work in the Development of Maximal Common Substructure Search Algorithms... 

A substructure search algorithm is usually the first step in the implementation of other important topological procedures for the analysis of chemical structures such as identification of equivalent atoms, determination of maximal common substructure, ring detection, calculation of topological indices, etc. 

Similarity searches have been applied to the interpretation of H and C NMR spectra and IR spectra. In one approach, a C NMR similarity search, using the spectrum of an unknown as the query, is followed by application of a maximal common substructure algorithm to identify the most common substructures in the set of structures corresponding to the retrieved spectra, If known, the molecular formula of the query can be used to reduce the number of retrieved structures prior to the latter step. The study demonstrated that the substructures predicted in this fashion usually reveal important structural features of the unknown, which can be used directly as constraints in structure generation. 

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