Reply To: Minimization Toolkit W/GUI

[Anonymous]

Hi Jared,

thank you for this nice add-on for PyRosetta, I just used it for my proteins and works pretty well. I have a few comments/suggestions though:

1. There is no global definition of EntOutname variable, so I added this “EntOutname=StringVar()” at the global variable definition section. However the GUI is not able to read the text inside EntOutname entry, thus it writes out all the files without the user defined prefix, e.g. “_1.pdb”.

2. The GUI would be even more practical if the user could minimize multiple loops at once.

3. One step further the GUI could optionally allow the user to impose distance constraints using the ConstraintSet object which is available as a new feature in the PyRosetta v2.0b.

4. You could also work on improving the performance of the application by designing it to count the available cores on the local machine, e.g. “multiprocessing.cpu_count()”, and spawn a job for each new decoy. I think this feature is also available in the new PyRosetta. Have a look at this post for a potential pitfall:

http://www.rosettacommons.org/node/2343

best,
Thomas