Elaine, I picked up this thread off the web archives. I&#39;ve just implemented reading SMILES into Jmol (<a href="http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm">http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm</a>), but I&#39;m pretty dissatisfied with that IU service. Do you know what they are really doing for that? For example, in that one you have there, <br>
<br><pre><i><i>C\C=C/C=C/CCCCCCCCCO<br><br>I note that<br><br></i></i><i><i>C\C=C/C=C\CCCCCCCCCO<br></i></i><br></pre>gives the same result. Far as I can tell they require<br><br>C\C=C//C=C\CCCCCCCCCO<br><br>which as far as I can tell is invalid SMILES. At least, Daylight&#39;s DEPICT thinks it is invalid.<br>
<br clear="all">It has also made several mistakes with relatively simple stereochemistry that I have tried. <br><br>Is this your experience as well?<br><br>Bob Hanson<br>principal developer, Jmol<br><br>-- <br>Robert M. Hanson<br>
Professor of Chemistry<br>St. Olaf College<br>1520 St. Olaf Ave.<br>Northfield, MN 55057<br><a href="http://www.stolaf.edu/people/hansonr">http://www.stolaf.edu/people/hansonr</a><br>phone: 507-786-3107<br><br><br>If nature does not answer first what we want,<br>
it is better to take what answer we get. <br><br>-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900<br>