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.


On Wed, Apr 28, 2010 at 11:35 PM, Egon Willighagen <egon.willighagen@gmail.com> wrote:
On Thu, Apr 29, 2010 at 6:32 AM, Robert Hanson <hansonr@stolaf.edu> 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?


Post-doc @ Uppsala University
Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
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Robert M. Hanson
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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