Re: a csd alternative

On May 18, 2007, at 1:34 PM, proclus-x7PKJuapCgi0fEd0lbWiZA@xxxxxxxxxxxxxxxx 
wrote:

> I would like to create an online archive of images of all the small
> molecules that are available from WorldWideMolecularMatrix and other
> sources that provide molecular coordinates.
>
> http://www.dspace.cam.ac.uk/handle/1810/724

Will these be 2D structure diagrams? Or ray traced 3D images? If the  
former what is the need to store these? They could be easily  
generated on the fly (either by local software or by web services  
such as  http://rguha.ath.cx:8080/cdkws/services/StructureDiagram? 
wsdl). If the latter, what is the utility of static 3D images (apart  
from the eye-candy aspect)?

You can get 3D coordinates for most of PubChem from http:// 
www.chembiogrid.org/cheminfo/p3d - depending on the mode of access  
(such as bulk downloads) you can get access to the underlying  
database if needed.

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