[Orechem] Update on Cambridge work

[Coles S.J.]

Thanks Nick,

Well done - there are some challenging examples in there. What do
((DU))
((DP))
[[P]]
mean?
Assume periodic, disorder?

Cheers,
Simon.


On 10/06/2010 16:12, "Nick Day" <ned24 at cam.ac.uk> wrote:

Hi,

A few points on recent progress:

* CrystalEye has now ingested and processed the ~250 CIFs from the eCrystals Atom archive feed (these can be viewed at http://wwmm.ch.cam.ac.uk/crystaleye/summary/soton/ecrystals/2010/08-06/).
* The moieties extracted from the eCrystals structures have now been added to the moiety feed (http://wwmm.ch.cam.ac.uk/crystaleye/feed/moiety/feed.xml).
* All moieties now have an associated RDF file (in N3 syntax) describing the ORE aggregation.  This is made available as an enclosure for each entry in the moiety feed.
* I have altered the moiety harvester in the crystaleye-harvesters library (http://bitbucket.org/ned24/crystaleye-harvesters/) to also download the N3 file when each entry is handled.

cheers,
Nick