So, Egon, what does JChemPaint use for a minimization algorithm when going from 2D to 3D?
Bob On Thu, Apr 29, 2010 at 5:20 PM, Robert Hanson <[email protected]> wrote: > Honestly it doesn't matter. I forgot that Jmol reads MOL files with a > FILTER "2D" option. But the JME would be nice just in the sense that it is > ABSOLUTELY a 2D format. I don't have the specification. You can ask Peter > Ertl, though. He might have it. Or just look in the Jmol JmeReader.java file > to see how we read them. A few nuances. All one line. #atoms #bonds Sym1 x1 > y1 Sym2 x2 y2 Sym3 x3 y3 ... Bond1A Bond1B Bond1Order .... > > with + or - appended to a symbol for charges, bond order -1 for up, -2 for > down. > > That's all I know. > > Bob > > > > On Wed, Apr 28, 2010 at 11:35 PM, Egon Willighagen < > [email protected]> wrote: > >> On Thu, Apr 29, 2010 at 6:32 AM, Robert Hanson <[email protected]> >> wrote: >> > Feature request #1: JME output. It's simple, concise, and I think allows >> for >> > everything you have there. >> >> Do you have a specification of that format? >> >> 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 >> [email protected] >> 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 > -- 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
------------------------------------------------------------------------------
_______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
