Bob, First, AAARGH! Finally.
Here’s what messes up [n = {*}[0].molecule;show n] in Jmol - Otis.htm and Test2.htm PubChem provides SDF's with partial charges and without partial charges. Actually, they are always there, but some are listed > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 If the PubChem file actually lists non-zero charges, then cutting the resulting molecule up in Jmol makes [n = {*}[0].molecule;show n] behave erratically. I load by default from PubChem, and a McLafferty Rearrangement model kit problem using hexanal that I was setting up started this whole email chain with the mf problems. I just kept working with PubChem hexanal while I was trying to find the “funky” behavior on my page. It was just dumb luck that I noticed the PubChem relationship. OK, now that I can use n = {*}[0].molecule, I need to get the mf array over to JavaScript. What’s the best route - message callback? Finally, it seems to me that if CH2 is in the Jmol window, then a simple extraction of mf should be CH2 - not CH4. I’m just saying. This, of course, is a small molecule guy’s opinion! Otis -- Otis Rothenberger o...@chemagic.org http://chemagic.org ------------------------------------------------------------------------------ Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San Francisco, CA to explore cutting-edge tech and listen to tech luminaries present their vision of the future. This family event has something for everyone, including kids. Get more information and register today. http://sdm.link/attshape _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users