Hmmm. I kind of remember that too, but wasn't it to do with crystal symmetries?


On Wed, Jan 27, 2010 at 3:05 PM, Rajarshi Guha <rajarshi.guha@gmail.com> wrote:
On Wed, Jan 27, 2010 at 9:47 AM, gilleain torrance
<gilleain.torrance@gmail.com> wrote:
> Hey Rajarshi,
> I was interested to see if there was anything, and I can only find the word
> "symmetry" in a few places.

I seem to recall that somebody had implemented a bunch of symmetry
code in a specific branch and their was talk of incorporating it into
the CDK

> Well, actually looking at the descriptor, it seems to use a PCA object and
> use that to get eigenvalues. So I can only guess that is where the symmetry
> detection is happening.

I don't think the PCA result itself is used for symmetry detection -
there is a bit of code further down that is *supposed* to identify
symmetric and asymmetric atoms - but I don't think it's correct

Rajarshi Guha
NIH Chemical Genomics Center