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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):

I should probably check that these are right...


Oh Cassandra, enlighten me about your cryptic vision. :-)
So, is this the result of a generation for C5H10 or has it already been filtered?
gilleain said…
Well, I had been hoping to reject isomorphs without doing an all-v-all check with the UIT. Sadly this didn't work - at least with the tests that I thought of.

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..
Can you also please list all partitionings for the screenshot in this and your previous blog item?

Maybe there are recognizable patterns?
gilleain said…
Um, well the partitions are just lists of numbers. There may be all sorts of interesting patterns in them, but mostly of interest to number theorists, not chemists :)


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.

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