Abstract
The degree of a vertex of a molecular graph is the number of first neighbors of this vertex. A large number of molecular-graph-based structure descriptors (topological indices) have been conceived, depending on vertex degrees. We summarize their main properties, and provide a critical comparative study thereof.
Highlights
The degree of a vertex of a molecular graph is the number of first neighbors of this vertex
According to the IUPAC definition,[1] a topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity
In order to contribute towards the reduction of the number of molecular-graph-based structure descriptors, and in the same time to single out those that deserve to be used in chemical applications, we have undertaken a comparative testing thereof.[8,9,10,11]
Summary
According to the IUPAC definition,[1] a topological index (or molecular structure descriptor) is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Countless such “structure descriptors” have been and are being proposed so far,[2,3,4,5,6,7] in many cases without any examination if these correlate with any of the “various physical properties, chemical reactivity or biological activity”.
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