Hmm. Not my favourite solution, but I think that the isomorphism checks can be done in batches, resulting in actual isomorph spaces, like this (for C5H10):
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
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So, is this the result of a generation for C5H10 or has it already been filtered?
So, what I did was all-v-all check the structures produced from a single fragment combination (a single partition) as I assumed that there would only be duplicates within the children of a partition, and not between partition descendants.
Hmmm. I'll make a diagram..
Maybe there are recognizable patterns?
Eg:
10 = [[4, 4, 1, 1], [4, 3, 2, 1], [4, 2, 2, 2], [3, 3, 3, 1], [3, 3, 2, 2]]
In fact, it is also [[7, 1, 1, 1], [6, 2, 1, 1], [5, 3, 1, 1], [5, 2, 2, 1]] but those are rightly rejected for having valences greater than 4.