New polynomial-based molecular descriptors with low degeneracy.

New polynomial-based molecular descriptors with low degeneracy.

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 descrip...

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Main Authors: Matthias Dehmer, Laurin A J Mueller, Armin Graber
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2010-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC2912850?pdf=render
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spelling doaj-1fafaed4c2654931b0c0da28469fea822020-11-25T00:44:06ZengPublic Library of Science (PLoS)PLoS ONE1932-62032010-01-0157e1139310.1371/journal.pone.0011393New polynomial-based molecular descriptors with low degeneracy.Matthias DehmerLaurin A J MuellerArmin GraberIn 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.http://europepmc.org/articles/PMC2912850?pdf=render
collection DOAJ
language English
format Article
sources DOAJ
author Matthias Dehmer
Laurin A J Mueller
Armin Graber
spellingShingle Matthias Dehmer
Laurin A J Mueller
Armin Graber
New polynomial-based molecular descriptors with low degeneracy.
PLoS ONE
author_facet Matthias Dehmer
Laurin A J Mueller
Armin Graber
author_sort Matthias Dehmer
title New polynomial-based molecular descriptors with low degeneracy.
title_short New polynomial-based molecular descriptors with low degeneracy.
title_full New polynomial-based molecular descriptors with low degeneracy.
title_fullStr New polynomial-based molecular descriptors with low degeneracy.
title_full_unstemmed New polynomial-based molecular descriptors with low degeneracy.
title_sort new polynomial-based molecular descriptors with low degeneracy.
publisher Public Library of Science (PLoS)
series PLoS ONE
issn 1932-6203
publishDate 2010-01-01
description 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.
url http://europepmc.org/articles/PMC2912850?pdf=render
work_keys_str_mv AT matthiasdehmer newpolynomialbasedmoleculardescriptorswithlowdegeneracy
AT laurinajmueller newpolynomialbasedmoleculardescriptorswithlowdegeneracy
AT armingraber newpolynomialbasedmoleculardescriptorswithlowdegeneracy
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