On Wed, Apr 28, 2010 at 1:30 PM, Egon Willighagen < egon.willigha...@gmail.com> wrote:
> cc: cdk-jchempa...@lists.sf.net > > Bob, Angel, > > Bob, with the JME/Jmol setup, which does the initial 3D geometry? > JChemPaint could do that, but makes the applet larger... > (particularly, if the ring database is used too) > > The user enters some 2D drawing into JME and then clicks on a page link "load into Jmol". Jmol is reading the JME string and then running that through the UFF minimizer, which is working spectacularly. I recently took an (almost) flat c60 model (5 front capping atoms offset +0.1 Angstroms in Z, 5 back capping atoms offset -0.1 Angstroms in Z) , the result was so good I got: calculate pointGroup Ih (That's icosohedral symmetry.) What I liked about JME was that it was so lightweight (30K). Bob > Egon > > -- > Post-doc @ Uppsala University > Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg > Homepage: http://egonw.github.com/ > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > > > ------------------------------------------------------------------------------ > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 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
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