Re: [Avogadro-Discuss] Partial Charges in Avogadro (and Python examples)

[Geoffrey H. <ge...@ge...>]

> My Avogadro is 1.0.0, and babel is   2.2.3.   The charges calculated by mopac and displayed by  Gabedit  are diferents than when I open the mopac output  file in Avogadro.  Indeed, the charges  displayed in Avogadro are the same as if I draw the mocule in avogadro, without any QM proceeding. 

I can now reproduce this and will have a fix for the current development version of Open Babel. This will shortly be released as OB-2.3, but if you're willing to compile from source code, I can send you a snapshot.

[Snip ... need for more python examples and documentation]
> So, I have a suggestion,   would be great  to work with proteins in avogadro, if  like in pymol, select resides by reside name, in a list (sorry if this option is already avalible in Avogadro).

I think Tim would be the one to comment here. I know it's possible to select residues by name in the user interface, but I do not know if this is possible in python.

Best regards,
-Geoff