I don't see the 3D data in either the CML files or the SDF files. For example, for oxytocin.sdf at
http://www.medicalcomputing.net/pdb/oxytocin.sdf
all the coorindate lines have the format
12.4806 1.8491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0Alex
which leads me to think that the z-coordinate is zero. All the files from PubChem are the same. I tried to
use the PubChem XML and ASN1 formats but I could not get Jmol to load them. There was nothing in the Jmol
docs about these formats but, along with SDF, they are the only formats that PubChem provides for export. If I
mistaken about the SDF format or there is a way to get Jmol to read PubChem XML and ASN1 formats please let me
know.
Thanks
On 3/24/06,
Bob Hanson <[EMAIL PROTECTED]> wrote:
yes, well..., ah,... couldn't you get 3D structures, not 2D?
I would be afraid people would get the impression these molecules are
flat.... you do say "Three-Dimensional"....
Alex Amies wrote:
> I have created a Web page with Jmol applet for the best known human hormones
> at
>
> http://www.medicalcomputing.net/endocrine.html
>
> and posted a link to it on the Jmol wiki. If anybody finds anything wrong,
> broken, or has any other comments please let me know.
>
> Alex Amies
>
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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