[ghemical-devel] CML file format and unspecified units

[Rob Schellhorn]

Hi Tommi,

Thanks for your latest responds where you pointed out the unit 
conversion from nm to Ångström. Related to this, I think I've found a 
bug in Ghemical:

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?

With kind regards,
Rob Schellhorn