On May 18, 2007, at 1:34 PM, [EMAIL PROTECTED] 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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Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
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A sine curve goes off to infinity, or at least the end
of the blackboard.
-- Prof. Steiner
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