Literature DB >> 10661555

Walk counts, labyrinthicity, and complexity of acyclic and cyclic graphs and molecules

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Abstract

It is demonstrated how the complexity of a (molecular) graph can be quantified in terms of the walk counts, extremely easily obtained graph invariants that depend on size, branching, cyclicity, and edge and vertex weights (unsaturation, heteroatoms). The influence of symmetry is easily accounted for. The term labyrinthicity is proposed for what is measured by walk counts alone, neglecting symmetry. The total walk count and recently advanced measures of labyrinthicity or complexity are compared with respect to the ordering of structures and to the computational effort required to obtain numerical values.

Year:  2000        PMID: 10661555     DOI: 10.1021/ci9900579

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  3 in total

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Journal:  Med Chem Res       Date:  2011-01-07       Impact factor: 1.965

2.  A new paradigm for designing ring construction strategies for green organic synthesis: implications for the discovery of multicomponent reactions to build molecules containing a single ring.

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Journal:  Beilstein J Org Chem       Date:  2016-11-16       Impact factor: 2.883

3.  Molecular Complexity Calculated by Fractal Dimension.

Authors:  Modest von Korff; Thomas Sander
Journal:  Sci Rep       Date:  2019-01-30       Impact factor: 4.379

  3 in total

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