It's a cludgy interface. You need to escape all the characters EXCEPT forward slash "/". I'll suggest they fix that. Hard to believe they did this without a "?" after SMILES, but that's what they did.
On Mon, May 31, 2010 at 8:14 PM, Otis Rothenberger <[email protected]>wrote: > Bob, > > Do you have any idea why this is returning propane and not 1-butyne? > > http://cheminfo.informatics.indiana.edu/rest/thread/d3.py/SMILES/CCC#C > > Otis > > > > On 5/31/2010 6:37 PM, Robert Hanson wrote: > > You could get it into a JavaScript variable using AJAX and then do anything > you want with it. > > Bob > > > On Sun, May 30, 2010 at 9:03 AM, Otis Rothenberger > <[email protected]>wrote: > >> Bob, >> >> Following your note on SMILES (very nice addition by the way), I've been >> playing around with the Indiana University site. Since I have sever side >> programming control, I had no problem reading the IU http into a hidden >> field with subsequent load into the unsigned Jmol applet. I have to do >> this (the load) with JavaScript, however, and I was wondering about a >> direct load to Jmol. The IU return string (molfile) uses line-feeds. >> Below is their return for propane with bars replacing line-feeds. Is >> there any way to doctor this string so that Jmol will read it on a new >> load? I could write the unaltered file it to a temp file on the server >> and then load that as a molfile, but I'm curious about the possibility >> of reading the http stream into Jmol from my server directly on a fresh >> load. >> >> The UI file for propane with aforementioned line-feed swap: >> >> | PCMODEL v9.1 1.00000 0.00000|| 11 10 0 0 0 0 1 V2000| 1.3793 0.6283 >> 0.5851 C 0 0 0 0 0 0 | 2.1939 1.8713 0.9005 C 0 0 0 0 0 0 | 2.4846 >> 1.9884 2.3871 C 0 0 0 0 0 0 | 1.9120 -0.2779 0.8908 H 0 0 0 0 0 0 | >> 0.4143 0.6503 1.1018 H 0 0 0 0 0 0 | 1.1875 0.5634 -0.4904 H 0 0 0 0 0 0 >> | 1.6488 2.7601 0.5641 H 0 0 0 0 0 0 | 3.1383 1.8388 0.3457 H 0 0 0 0 0 >> 0 | 1.5564 2.0516 2.9643 H 0 0 0 0 0 0 | 3.0724 2.8892 2.5888 H 0 0 0 0 >> 0 0 | 3.0534 1.1241 2.7448 H 0 0 0 0 0 0 | 1 2 1 0| 1 4 1 0| 1 5 1 0| 1 >> 6 1 0| 2 3 1 0| 2 7 1 0| 2 8 1 0| 3 9 1 0| 3 10 1 0| 3 11 1 0|M END|> >> |-4.897042||$$$$|" >> >> Otis >> >> -- >> Otis Rothenberger >> chemagic.com >> >> >> >> >> >> ------------------------------------------------------------------------------ >> >> _______________________________________________ >> Jmol-users mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > > > ------------------------------------------------------------------------------ > > > > > _______________________________________________ > Jmol-users mailing > [email protected]https://lists.sourceforge.net/lists/listinfo/jmol-users > > > -- > Otis Rothenbergerchemagic.com > > > > ------------------------------------------------------------------------------ > > > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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