Structure generation involves not just graph theory, but group theory. Or, I should say, it does in some of the papers I have read. For example, in this paper by J.L.Faulon, there is the sentence: "The two main steps are to compute the orbits of the automorphism group of G and to saturate all the atoms of a chosen orbit which may well be incomprehensible to many readers, except if the reader is a mathematician. I am no mathematician, but thanks to some books on groups, I now understand both what an automorphism group is and what an orbit is. On the other hand, I also believe that this definition of how the algorithm works is overly complex. A more simple term might just be "fragment sets" - as it is fairly clear, if not mathematically exact. So, for the fragment graph [CH 3 , CH 3 , CH 2 , CH 2 , CH, CH] the fragment set is [CH 3 , CH 2 , CH]. Anyway, here is a short analysis of the automorphism group of the fragment graph [CH 2 , CH 2 ]. This first image shows the t...
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