Re: [Cdk-devel] highly connected subgraphcs

[Christoph S. <c.s...@un...>]

Miguel wrote:

 > So one wants to be able to wander around within the
 > part (molecule) and find those points which are
 > connected by the fewest chemical bonds --

>>...
>>(which should be 10-20 lines of CDK code)
>=20
> Christoph,
>=20
> My impression is that this is a *very* complicated graph search problem.
> 10-20 lines sounds like very little code.
 > Is there already code for doing this type of graph traversal in cdk?

1. Part of the message is missing, so it is hard to understand what is=20
meant by "points".
2. There is lots of graph traversal code in CDK, but whether some of is=20
useful for solving this problems: I don't know
3. and yes, I might have been wrong and should have read more carefully :=
-)

Depending on how large your "points" are, the problem could be quite=20
challenging. If "points" means substructures of arbitrary size, then=20
there will likely be an exponential dependency on the size of those.

Cheers,

Chris

--=20
Dr. Christoph Steinbeck (e-mail: c.s...@un...)
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..