Structure Description Based on Topology or Chemical Graph Theory

Structure Description Based on Topology or Chemical Graph Theory 

Attempts at quantitating molecular structure using shape-effect and geometry-based methods depict the molecule as having a surface with only incidental interest in the interior. In contrast, graph-based methods depict the molecule as being primarily a framework (the presence of atoms and their adjacency relationships) with no assumptions about a surface. Each has a rich potential for encoding structural information, and both should be explored for that potential. 

Graph-based structure analyses had not been used for the specific objective of encoding relative shape. There was the frequent inference that indexes derived from these methods encode shape information, although none had been conceived with this specific objective in mind. It is from the graph of a molecule that we have derived the kappa indexes with the objective of encoding relative shape. 

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