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Re: [Jmol-users] future Jmol questions
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From: Bob H. <ha...@st...> - 2008-03-18 04:30:09
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I was just thinking it might be possible to take those 2D mol files and pop them into 3D without TOO much trouble. not from SMILES. Philip Bays wrote: >Bob: > >Are you talking about making a 2-D model builder, or taking something >like smiles strings and converting them to 3-D structures? > >Phil > >On Mar 17, 2008, at 8:54 AM, Bob Hanson wrote: > > > >>Jmol users, >> >>I'm ready to tackle two big Jmol feature requests: >> >>1) automatic conversion 2D to 3D >>2) minimal molecular mechanics support >> >>Personally, I don't see these as pushing Jmol in the wrong direction. >>(2) is necessary for (1), and (1) is a visualization issue. You may >>disagree. Feel free to chime in. >> >>My goal would be to add one or two additional optional packages. They >>would be part of the application but would not load into the applet >>unless used there. We know how to do that now, and it appears to be >>quite successful. >> >>I'm interested in >> >>a) What people think about this idea. >>b) What people think about the magnitude of the problem. >>c) Reasonable limitations we might implement. >>d) What people know about code that is already out there in any >>language >>that we could adopt. >>e) Who wants to help. >> >> >>Bob Hanson >> >>-- >>Robert M. Hanson >>Professor of Chemistry >>St. Olaf College >>Northfield, MN >>http://www.stolaf.edu/people/hansonr >> >> >>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 >> >> >> >>------------------------------------------------------------------------- >>This SF.net email is sponsored by: Microsoft >>Defy all challenges. Microsoft(R) Visual Studio 2008. >>http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >>_______________________________________________ >>Jmol-users mailing list >>Jmo...@li... >>https://lists.sourceforge.net/lists/listinfo/jmol-users >> >> > > > > >J. Philip Bays >Department of Chemistry and Physics >Saint Mary's College >Notre Dame IN 46556 >pb...@sa... > > > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Microsoft >Defy all challenges. Microsoft(R) Visual Studio 2008. >http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >_______________________________________________ >Jmol-users mailing list >Jmo...@li... >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 |