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- Title
New Polynomial-Based Molecular Descriptors with Low Degeneracy.
- Authors
Dehmer, Matthias; Mueller, Laurin A. J.; Graber, Armin
- Abstract
In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.
- Subjects
POLYNOMIALS; DISTRIBUTION (Probability theory); NUMERICAL analysis; DATABASES; HUCKEL molecular orbitals; AROMATICITY; CHEMICAL structure; EIGENVALUES; GRAPHIC methods; EDUCATION
- Publication
PLoS ONE, 2010, Vol 5, Issue 7, p1
- ISSN
1932-6203
- Publication type
Article
- DOI
10.1371/journal.pone.0011393