Formula to Partitions

For the benefit of my (2) readers, here is the process of going from the chemical formula to the partitions, and what this actually means.

So, the list of numbers at the bottom (the partition) is the simplest possible representation of the attachment points for each atom fragment.

Oh, and the python code for generating partitions for is here - it is basically a straight copy of the code from the book "Combinatorial Algorithms : Generation, Enumeration, and Search", which I highly recommend - a good balance of maths and computer science.

Comments

Rich Apodaca said…

Gilleain, I've been following this series of graphics with interest. Unfortunately, I'm not quite sure what problem it's related to (I feel like I missed something). This seems to be related to structure enumeration, but I'm not sure.

What do you think about writting a post that summarizes the problem (or links to the summary), and then how these graphics get you closer to the solution?

Also, is it possible to change your comment settings to allow comments by leaving a name/email/url combination? Not everyone has a google or openid account.

18 May 2009 at 15:06

gilleain said…

Hi Rich,

Heh. It's mainly because I know that most readers already know what I am trying to do, and only need to know how far I have got, and what path I have taken.

Yes, you guessed right - it is structure generation (although enumeration would also be nice).

I changed the comment settings to 'anyone' as there is no intermediate between that and openID/google.

18 May 2009 at 15:13

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