Bob,
I should mention that I now have a viable route from SMILES ----> PubChem
SDF that is independent of Resolver translations. The SDF is a look up and
not as desirable as Resolver, but it might be a good back-up option. Here's
the route:
SMILES to Standard InChI via ChemSpider
Standard InChI to PubChem CID via PubChem
CID to SDF via PubChem
I have this set up on the JME Draw Screen of our application at:
http://chemagic.com/web_molecules/script_page_large.aspx
Issues:
1) I should grab 2D SDF if the 3D is not available. This is easy to do. I
just don't have it set up yet.
2) PubChem occasionally has some priority nuttiness (e.g. hydron phenoxide
comes up with a higher priority than phenol on an InChI query). This type
of nuttiness is trappable.
The issues are, well issues, but we're talking back-up here.
The ChemSpider trip is:
http://www.chemspider.com/InChI.asmx/SMILESToInChI?smiles=CCCC(O)C
Very fast - xml return:
<string>InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3</string>
After parsing, you have to keep the InChI= and wrap the whole thing is
%22's for PubChem.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
----------------------------------------
From: "Robert Hanson" <[email protected]>
Sent: Monday, April 25, 2011 10:58 AM
To: [email protected], [email protected]
Subject: Re: [Jmol-users] Wikipedia
Right -- product of conversations with Martin Walker at the ACS meeting.
See also
http://en.wikipedia.org/wiki/Wikipedia_talk:WikiProject_Chemicals#Comments
(but the service is unavailable at this time)
On Sun, Apr 24, 2011 at 10:40 PM, Otis Rothenberger <[email protected]>
wrote:
All-
I kind of lost track of this. It looks like Wikipedia has implemented Jmol
off of SMILES - e.g.
http://en.wikipedia.org/wiki/Chalcone
A one month conversion!
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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