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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A little bit more blur, maybe. :-)
Now, this functionality is likely very cheap, and could therefore be an option...
But highlighting of 'pharma alerts' would be a nice 'addon' too... a pharma JCP applet would automatically highlight chemical fragments marked as 'DONT_DO_THAT', for example, with such a shadow, but maybe pink or orange to make it stand out... So, the add-on would consist of a list of such alert fragments, or possibly use a webservice for that.
Such an 'addon' would certainly be more computer power demanding, but is what we should aim for. This will give JCP the edge it needs to become mainstream and replace ChemWriter, JME, MarvinApplet...