22 research outputs found

    Chemical graph theory-Facts and fiction

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    1207-1218Graph Theory (GT) and its applications in chemistry, the so-called Chemical Graph Theory (CGT), appear to be two of the most misunderstood areas of theoretical chemistry. We outline briefly possible causes for misunderstanding and suggest remedies, including a test on the knowledge of GT and CGT.</i

    Similarity based on extended basis descriptors

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    Molecular Shape Profiles

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    Fragment Search in Acyclic Structures

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    Representation of molecular graphs by basic graphs

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    On Unique Numbering of Atoms and Unique Codes for Molecular Graphs

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    On Canonical Numbering of Atoms in a Molecule and Graph Isomorphism

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    Resolution of ambiguities in structure-property studies by use of orthogonal descriptors

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