After cubane, the thought occurred to look at other regular hydrocarbons. If only there was some sort of classification of chemicals that I could use look up similar structures. Oh wate, there is . Anyway, adamantane is not as regular as cubane, but it is highly symmetrical, looking like three cyclohexanes fused together. The vertices fall into two different types when colored by signature: The carbons with three carbon neighbours (degree-3, in the simple graph) have signature (a) and the degree-2 carbons have signature (b). Atoms of one type are only connected to atoms of another - the graph is bipartite . Adamantane connects together to form diamondoids (or, rather, this class have adamantane as a repeating subunit). One such is diamantane , which is no longer bipartite when colored by signature: It has three classes of vertex in the simple graph (a and b), as the set with degree-3 has been split in two. The tree for signature (c) is not shown. The graph is still bipartite accordin
An Online Research Notebook
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Cheers,
Julio
I am : see http://github.com/gilleain/cdk_signature/tree/master
and http://github.com/gilleain/signatures/tree/master.
The status is that the signatures largely work (I think) but the structure generation based on them is not there yet.. It can generate structures from fragments, but misses examples, which is no good.
I am in London at the moment.
Gilleain