sorting loop refined models.
I have written a script that choose the best model for furthor loop refined. How can I output the dopce score for each loop model and print out the best loop model. I have tried using this script
b.make()
# Get a list of all successfully built models from a.outputs loop_models = filter(lambda x: x['failure'] is None, b.loop.outputs)
# Rank the models by DOPE score key = 'DOPE score' loop_models.sort(lambda a, b: cmp(a[key], b[key]))
# Get top model n = loop_models[0] print n print "Top model: %s (DOPE score %.3f)" % (n['name'], n[key])
but I only get molftp.
Cheers Knut J
On 10/2/10 12:30 PM, Knut J Bjuland wrote: > I have written a script that choose the best model for furthor loop > refined. How can I output the dopce score for each loop model and print > out the best loop model. I have tried using this script ... > but I only get molftp.
I assume you mean molpdf here. But you've missed out the first part of the script, which is the important bit. ;) In order to get the DOPE score for each loop model, use the loop_assess_methods argument to the loopmodel constructor, e.g.
b = loopmodel(env, alnfile='alignment.ali', knowns='5fd1', sequence='1fdx', loop_assess_methods=assess.DOPE)
Ben Webb, Modeller Caretaker
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Modeller Caretaker