New polynomial-based molecular descriptors with low degeneracy.
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- Record sourced from PubMed, PMID 20689599.
- Also identified by DOI 10.1371/journal.pone.0011393 and PMC identifier PMC2912850.
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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.