Journal ArticleDOI
On using the adjacency matrix power method for perception of symmetry and for isomorphism testing of highly intricate graphs
Gerta Rücker,Christoph Rücker +1 more
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A modification of the adjacency matrix power method described recently for the perception of symmetry in graphs is introduced, which expands the limits of the method far beyond the realm of chemically interesting graphs.Abstract:
A modification of the adjacency matrix power method described recently for the perception of symmetry in graphs is introduced, which expands the limits of the method far beyond the realm of chemically interesting graphs The procedure finds the automorphism partition even for intricate graphs without performing a tree search The calculation effort increases with the problem size polynomially for all tested cases, including strongly regular graphs, two-level regular graphs, and graphs corresponding to balanced incomplete block designs (BIBD) An equally powerful computer program for testing isomorphism of graphs based on the adjacency matrix power method is introducedread more
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Aromaticity of polycyclic conjugated hydrocarbons.
TL;DR: Theoretical Approach to Chemical Structure, Approximate Approaches versus Ambitious Computations, and Use of Signed Matrices.
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On interpretation of well-known topological indices.
Milan Randić,Jure Zupan +1 more
TL;DR: A useful classification of topological indices based on the relative magnitudes of the contributions of terminal and interior bonds is suggested, to extend such considerations to other indices one needs to consider partitioning of global molecular indices into bond additive terms.
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Novel shape descriptors for molecular graphs.
TL;DR: The new shape indices for smaller alkanes and several cyclic structures are reported and offer regressions of high quality for diverse physicochemical properties of octanes and have lead to a novel classification of physic biochemical properties of alkanes.
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