Molecular graph

Known as: Kenogram, Hydrogen-depleted molecular graph, Mere kenogram 
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a… (More)
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Papers overview

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2017
2017
Neural networks that compute over graph structures are a natural fit for problems in a variety of domains, including natural… (More)
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Highly Cited
2016
Highly Cited
2016
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug… (More)
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Highly Cited
2005
Highly Cited
2005
We propose a new kernel function for attributed molecular graphs, which is based on the idea of computing an optimal assignment… (More)
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Highly Cited
2005
Highly Cited
2005
The Semantic Web can be viewed as one large “universal” RDF graph distributed across many Web pages. This is an impractical for… (More)
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Highly Cited
2002
Highly Cited
2002
A new graph similarity calculation procedure is introduced for comparing labeled graphs. Given a minimum similarity threshold… (More)
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2001
2001
  • Milan Randic
  • Journal of Chemical Information and Computer…
  • 2001
We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's… (More)
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2000
2000
Quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies use… (More)
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1995
1995
It is proved that any molecular graph invariant (that is any topological index) can be uniquely represented as (1) a linear… (More)
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Highly Cited
1994
Highly Cited
1994
  • Ivan Gutman
  • Journal of Chemical Information and Computer…
  • 1994
where r is the molecular graph13 considered, possessing N = N ( r ) vertices. Further, A is the ( N X N dimensional) adjacency… (More)
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1994
1994
Two graph invariants were encountered that form the link between (molecular) walk counts and eigenvalues of graph adjacency… (More)
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