Comments on: Millions of Pre-optimized 3D Structures now Deposited on ChemSpider http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html Building Community for Chemists Fri, 10 Feb 2012 11:07:05 +0000 hourly 1 http://wordpress.org/?v=3.1.2 By: Antony Williams http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html/comment-page-1#comment-15610 Antony Williams Fri, 25 Jan 2008 06:15:22 +0000 http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html#comment-15610 There's no way to drop the 3D coordinates at present. They only just got deposited and we just haven't done the work to expose them. No plans to deposit the 3D coordinates into PubChem at present. They'd only need them if they were going to use them and I am not aware of any projects where they want the 3D coordinates. I can check in with them and find out. There’s no way to drop the 3D coordinates at present. They only just got deposited and we just haven’t done the work to expose them.

No plans to deposit the 3D coordinates into PubChem at present. They’d only need them if they were going to use them and I am not aware of any projects where they want the 3D coordinates. I can check in with them and find out.

]]> By: Rich Apodaca http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html/comment-page-1#comment-15535 Rich Apodaca Thu, 24 Jan 2008 22:22:07 +0000 http://www.chemspider.com/blog/millions-of-pre-optimized-3d-structures-now-deposited-on-chemspider.html#comment-15535 Antony, nice work. How could I access the raw 3D coordinates (just text file - no viewer) through a ChemSpider URL? For example, the CSID for benzene is 236. I can see its compound summary sheet at: http://www.chemspider.com/RecordView.aspx?id=236 What would be the URL to view: (1) the 2D molfile (2) the 3D molfile Also - any plans to deposit these 3D coordinates into PubChem (via molfile)? Not sure if it's possible - just asking. Antony, nice work. How could I access the raw 3D coordinates (just text file – no viewer) through a ChemSpider URL?

For example, the CSID for benzene is 236. I can see its compound summary sheet at:

http://www.chemspider.com/RecordView.aspx?id=236

What would be the URL to view:

(1) the 2D molfile
(2) the 3D molfile

Also – any plans to deposit these 3D coordinates into PubChem (via molfile)?

Not sure if it’s possible – just asking.

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