MCSS: a new algorithm for perception of maximal common substructures and its application to NMR spectral studies. 1. The algorithm

A new algorithm has been developed which can be used to deal with structure isomorphism, substructure searching, and Maximal Common Substructure (MCSS) detection. The algorithm described can perceive topological or colored maximal common substructures of two given structures, including structures which consist of two or more disconnected parts. The new strategies used in the algorithm are discussed in detail. The program was tested upon a set of carefully selected structure pairs and then on a database containing about 80 000 structures. The investigation revealed that the algorithm has high efficiency and flexibility. The MCSS algorithm has been implemented into the CSEARCH-NMR database system allowing automatic increment analysis and error detection.

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