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Uniqified

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...

Comments

Unknown said…
Oh Cassandra, enlighten me about your cryptic vision. :-)
So, is this the result of a generation for C5H10 or has it already been filtered?
17 May 2009 at 22:34
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..
18 May 2009 at 09:55
Egon Willighagen said…
Can you also please list all partitionings for the screenshot in this and your previous blog item?

Maybe there are recognizable patterns?
18 May 2009 at 11:41
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 :)

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.
18 May 2009 at 11:51
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