Classical studies : Seneca and Medea

More pictures, mainly for my own benefit. First, a possible refactoring of some bioclipse modules:

Where boxes are modules, and lines indicate dependencies. There's a lot of work in that arrow! Only the compute plugin and the seneca plugin have been ported (however incompletely) so far.

The second image shows the extension points for the putative CASE plugin. One is the judge extension point that already exists in the seneca plugin, and the other is a structure source:

This is more general than just a structure generator extension point, and could also include sources from files or databases. I think that this makes sense...

Comments

Egon Willighagen said…

MEDEA does not depend on CASE stuff; it's reaction functionality, oriented at mass spectrometry. However, MEDEA does provide MS spectrum prediction, and hence could be used in a CASE setup. So, MEDEA.case extends MEDEA, instead of MEDEA depending on CASE.

I don't understand why you would want to have MEDEA depend on CASE...

I think having a structure generator backed up by a database makes sense too.

1 October 2008 at 10:53

The Gale-Ryser Theorem

This is a small aside. While reading a paper by Grüner, Laue, and Meringer on generation by homomorphism they mentioned the Gale-Ryser (GR) theorem. As it turns out, this is a nice small theorem closely related to the better known Erdős-Gallai (EG). So, GR says that given two partitions of an integer ( p and q) there exists a (0, 1) matrix A iff p* dominates q such that the row sum vector r(A) = p and the column sum vector c(A) = q . As with most mathematics, that's quite terse and full of terminology like 'dominates' : but it's relatively simple. Here is an example: The partitions p and q are at the top left, they both sum to 10. Next, p is transposed to get p* = [5, 4, 1] and this is compared to q at the bottom left. Since the sum at each point in the sequence is greater (or equal) for p* than q , the former dominates. One possible matrix is at the top left with the row sum vector to the right, and th...

1,2-dichlorocyclopropane and a spiran

As I am reading a book called "Symmetry in Chemistry" (H. H. Jaffé and M. Orchin) I thought I would try out a couple of examples that they use. One is 1,2-dichlorocylopropane : which is, apparently, dissymmetric because it has a symmetry element (a C2 axis) but is optically active. Incidentally, wedges can look horrible in small structures - this is why: The box around the hydrogen is shaded in grey, to show the effect of overlap. A possible fix might be to shorten the wedge, but sadly this would require working out the bounds of the text when calculating the wedge, which has to be done at render time. Oh well. Another interesting example is this 'spiran', which I can't find on ChEBI or ChemSpider: Image again courtesy of JChempaint . I guess the problem marker (the red line) on the N suggests that it is not a real compound? In any case, some simple code to determine potential chiral centres (using signatures) finds 2 in the cyclopropane structure, and 4 in the ...

Király's Method for Generating All Graphs from a Degree Sequence

After posting about the Hakimi-Havel theorem, I received a nice email suggesting various relevant papers. One of these was by Zoltán Király called " Recognizing Graphic Degree Sequences and Generating All Realizations ". I have now implemented a sketch of the main idea of the paper, which seems to work reasonably well, so I thought I would describe it. See the paper for details, of course. One focus of Király's method is to generate graphs efficiently , by which I mean that it has polynomial delay. In turn, an algorithm with 'polynomial delay' takes a polynomial amount of time between outputs (and to produce the first output). So - roughly - it doesn't take 1s to produce the first graph, 10s for the second, 2s for the third, 300s for the fourth, and so on. Central to the method is the tree that is traversed during the search for graphs that satisfy the input degree sequence. It's a little tricky to draw, but looks something like this: At the top...

Some Stuff

Search This Blog