For users interested in molecular coordinate libraries for Jmol
rendering, there is a remarkable service at NIH. The GET query to the
NIH server is of the following structure (propane SMILES example):
http://cactus.nci.nih.gov/chemical/structure/CCC/file?format=sdf&get3d=True
The query returns the coordinate file directly, so server side
programming allows a direct load of the file to Jmol on a Web page.
The really remarkable thing is the flexibility of the query (the SMILES
above). It's not limited to SMILES! All of the following work:
http://cactus.nci.nih.gov/chemical/structure/tylenol/file?format=sdf&get3d=True
http://cactus.nci.nih.gov/chemical/structure/sucrose/file?format=sdf&get3d=True
http://cactus.nci.nih.gov/chemical/structure/caffeine/file?format=sdf&get3d=True
http://cactus.nci.nih.gov/chemical/structure/theobromine/file?format=sdf&get3d=True
http://cactus.nci.nih.gov/chemical/structure/carvone/file?format=sdf&get3d=True
(above returns (S)-(+)-carvone)
http://cactus.nci.nih.gov/chemical/structure/%28R%29-carvone/file?format=sdf&get3d=True
(above returne (R)-(-)-carvone)
The server also returns other information directly - CAS#, IUPAC name,
SMILES, other identifiers...
For example,
http://cactus.nci.nih.gov/chemical/structure/CCC(C)OC/iupac_name
returns 2-methoxybutane
The nomenclature feature is still a bit buggy, but work is ongoing.
Here is the documentation page:
http://cactus.nci.nih.gov/chemical/structure/documentation
Remarkable!
Otis
--
Otis Rothenberger
chemagic.com
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