[ghemical-devel] CML file format and unspecified units

[Tommi Hassinen]

On Mon, 21 Aug 2006, Rob Schellhorn wrote:

> In Ghemical you can import CML files. Those files don't necessarily have a 
> unit specified, as is the case with the files I feed Ghemical. Still Ghemical 
> applies a scale factor of 10, which makes no sense. I corresponded this 
> problem with Egon Willighagen and he suggested to scale the model in such a 
> way that the average bond length becomes 15nm (C-C length). Can you confirm 
> this behavior of Ghemical and what do you think of our workaround?

Hello,

all the file import/export features in ghemical are in fact implemented in 
OpenBabel. So it is possible that this issue is a more general one, and is 
related to OpenBabel.

Geoff and other OpenBabel developers, what do you think about this?

 	Tommi