[Jmol-users] Compare Function

Bob, The compare function is broken for identical models. I see the code at ~62069 in core.z.js, but I cannot spot the problem. The function seems to work for everything but identical. Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com

Re: [Jmol-users] Compare Function

is it broken in Jmol/Java as well? On Thu, Jan 17, 2013 at 3:29 PM, Otis Rothenberger osrot...@chemagic.comwrote: Bob, The compare function is broken for identical models. I see the code at ~62069 in core.z.js, but I cannot spot the problem. The function seems to work for everything but

Re: [Jmol-users] Compare Function

Weird - the only way I can currently test this with the applet is to go to http://chemapps.stolaf.edu/jmol/jsmol/test2.htm?USE=JAVA on my Windows computer. Load decane, split it in half, and enter the script: !var i = {*}.atomIndex.max + 1;var t = {*}.atomIndex.min;select within(branch,

Re: [Jmol-users] Compare Function

found it! OK, that was very helpful, Otis. We now have full SMILES matching support, I think. load $caffeine print compare({*},{*},isomer) IDENTICAL I've added the package coresmiles.z.js see http://chemapps.stolaf.edu/jmol/jsmol.zip Also, I still had a debugging comment in both JSmol and

Re: [Jmol-users] Compare Function

Thanks Bob. Looks good. I tried about 10 comparisons on my HTML5 page, and they were all correct. Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com On Jan 17, 2013, at 7:34 PM, Robert Hanson wrote: found it! OK, that was very helpful, Otis. We now have full SMILES matching

Re: [Jmol-users] Compare Function

Great! I have to say, I still can't believe this works! Wow. SMILES structure comparison in JavaScript. Who would have thought it possible!? It would be interesting if we could make a small component that just does SMILES comparison equivalent to JmolSmilesApplet.jar, with no graphics at all.