Computational Chemistry and Molecular Modeling
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A chemically and graph-theoretically relevant problem is that of determining whether a pair of graphs G and G′ are isomorphic. A two-stage computational test is developed. In the first stage an “eigenvalue-eigenprojector” tabular graph-theoretic invariant is computed, whence if the two tables differ, G and G′ must be nonisomorphic. The second stage, utilizing the tables of the first stage, orders the vertices, thereby leading to a special labeling for them, whence if the associated adjacency matrices for G and G′ are equal, it must be that G and G′ are isomorphic. The computational implementation, and testing of the algorithm is described.
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