[ghemical-devel] Duplicate Coordinates

[Donald Ephraim Curtis]

What about just eliminating the divide by zero?  Anyone have any idea
where this is located in eng1_mm_tripos52.cpp?  I guess I'll look
through the code at some point this weekend.  I'm sure at some point i
can figure it out.  Thanks for the heads up Geoff.

-Donald

(Fri, Dec 15, 2006 at 06:38:01PM -0500) Geoffrey Hutchison <geoff at geoffhutchison.net>:
> 
> On Dec 15, 2006, at 4:41 PM, Donald Ephraim Curtis wrote:
> 
> >Before I add the duplicate atom coordinate "check" i wanted to make  
> >sure
> >we couldn't fix this problem in the libghemical tools.
> 
> I think this should ideally be fixed in the underlying libghemical.  
> Basically, there's a divide by zero and that kills everything. You  
> can see the same effect if you import a SMILES string (which will  
> have 0.0 for all coordinates).
> 
> So I think libghemical needs a quick check for coordinates which are  
> too close. (For example, sort by z-axis, and check for distances  
> under 0.4Ang / 40pm.)
> 
> Cheers,
> -Geoff