Re: S/W: Periodic Table Browser

[Michael A Hamblin <michaelh@utdallas.edu>]

On Fri, 25 Jun 1999, Kyle Burton wrote:

> How would you store the data?  It's not a flat type of heirarchy...it's
> not even like a grid.  I'm no chemist, but if you have 3Xs 4Ys and 3Zs, 
> isn't it possible that you might have 2, or more different compounds
> that contain the same number/type of elements, but just with a different
> structure?  Therefore different compunds?  I am not just referring to
> the right/left handed types of molecules, but am imagining wholly different
> chemicals.
> 
> does this make sense?

You're exactly right, the most obvious case of this is the organic
compounts where you have your aromatics and so forth. Yes it could become
a lot of data if you include a large number of chemicals, but I imagine
even the most complex carbon compound you would want to model with this
program and not commercial software could be modeled in well under 1k. The
largest part of the data would be an info/properties sheet. But the
modeling part I imagine could be done rather easily with a modified form
of a linked list. You would start with a base atom, like in H2O the
oxygen, it has only two points that another atomic structure could attach.
So I suppose one way would be to say:

O[1,1]->H[1,1] O[1,2]->H[2,1] H[1,1]->O[1,1] H[2,1]->O[1,2]

That's intuitivly obvious, right? :)

--
Michael Hamblin            http://www.utdallas.edu/~michaelh/
michaelh@utdallas.edu      http://www.ductape.net/
UTD Linux User Group       Engineering and Computer Science Support x2997