… Molecular shape is not easy to define, and when a molecule is modeled by a … define shape
index for a molecular graph by considering paths and walks of different length within a graph. …

… A numerical index of molecular shape has been derived from the graph of the non-hydrogen
molecular skeleton. The index is based on the count of 2-bond fragments in a graph relative …

… definition of the model of shape relative to a complete graph or a linear graph. We refer to …
consistent with our chemical experience. We believe that molecular shape may be quantitated …

… A different characterization of molecular shapes was proposed by Randi and Razinger42
with the canonical binary periphery code which consists in digit 0 for moving Outside of rings (…

… In the first paper on this subject, we introduced a new molecular shape index based on
the count of contiguous twobond fragments in a molecular graph which is equivalent to the …

… Some of the relevant properties of seeing graphs, in particular, of seeing trees, … graphs
provide a molecular shape characterization, by converting the continuum problem of a molecular …

… visual evaluation of molecular shape and molecular similarity. The invariance domains of
incidence graphs, shape graphs and shape groups within the dynamic shape space D provide …

… , ie, those that are included in the calculation of AWt, but not of AW,,., are less important
thanthe more centrally-located rotatable bonds in determining 3D molecular shape. Thus far, we …

… Thus we have a description of molecular shape which is both robust and concise. … graphs.
For present purposes, we consider a molecule to be an equivalence class of molecular graphs…

… While there are several stereochemical configurations to be considered, we focus here
on the tetrahedral molecular shape, and suggest general principles for how to treat all other …