[Jmol-users] Jmol SMILES

Bob, I was working on some model exercises involving addition to Re and Si carbonyl faces. Using the model kit to form the alcohol from para-chlorobenzophenone, the resulting (4-chlorophenyl)-phenylmethanol SMILES shows no R/S stereochemisty. Subsequent playing around with other substituted d

Re: [Jmol-users] Survey on educational uses of molecular visualization (2nd request)

Question 10 is not answerable because the bullets don't allow for more than one program to be listed on a line. Are you planning just to throw that one away? -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr p

[Jmol-users] Survey on educational uses of molecular visualization (2nd request)

Dear Colleagues, This is a second request for participation in a survey about educational uses of molecular visualization. If you have already participated, thanks for your help and please delete this email. Many of us use Molecular Visualization as we teach our courses. If so, it is likely

Re: [Jmol-users] proposed default change for 12.2 CIF files

http://sourceforge.net/projects/jmol/files/Jmol%20Prerelease%20Tests/Prerelease%2012.1/Prerelease%2012.1.25/ On Wed, Dec 8, 2010 at 10:13 AM, Michael Evans wrote: > Bob—an official vote from from labmate who uses Jmol to display crystal > structures for this one. Any chance it could get placed i

Re: [Jmol-users] proposed default change for 12.2 CIF files

Bob—an official vote from from labmate who uses Jmol to display crystal structures for this one. Any chance it could get placed in the next release of 12.0? Cheers, Mike On Tue, Dec 7, 2010 at 8:58 AM, Robert Hanson wrote: > Brian, yes, in fact I did notice that one. Odd that the CIF doesn't in

Re: [Jmol-users] color molecular surface by the color of underlying atoms

Hi, thanks for the examples, they helped me get going. My approach is now to create a color scheme for each atom by using the color property of the atoms itself var color_scheme = jmolEvaluate( '{*}.label(" [%[color]]").join(",").replace(".00", " ,").replace(",]", "]")' ); var s = 'color {22 o

Re: [Jmol-users] select within( radius, ... ) in large pdb files

Hi, you're right Bob, no Bug around, just me having Problems with the notation. You pointed me in the right direction and I figured it out now. I meant to do select within(5, FALSE, 113 and protein) My main error was to think I can substitute FALSE and 0 or TRUE and 1. Alex - Ursprüng