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] <mailto:[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 <http://chemagic.com>
------------------------------------------------------------------------------
_______________________________________________
Jmol-users mailing list
[email protected]
<mailto:[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 list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
--
Otis Rothenberger
chemagic.com
------------------------------------------------------------------------------
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
