RosettaCommons / RosettaCommons/PyRosetta.notebooks

Access data of the movements performed and if they were rejected or no

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Description

Hi,

I am using Pyrosetta to model different peptides in low and high resolution with algorithms such as CCD and KIC and so far it is working fine. Even though the results I am getting are fine, I wanted to know more about what Pyrosetta is doing in the background, so I started looking into the info that is printed during the modelling but it seems that I can only access data like the inner/outer cycles and the score calculated after every cycle. Is it possible to access more specific data about my modelling?

Here is an example of the info I can access;

protocols.loops.loop_mover.refine.LoopMover_Refine_CCD: cycle: 1 -300.2965
protocols.loops.loop_mover.refine.LoopMover_Refine_CCD: refinement cycle (outer/inner): 1/5 1/10
protocols.loops.loop_mover.refine.LoopRefineInnerCycle: Setting up data for LoopRefineInnerCycleContainer.
protocols.loops.loop_mover.refine.LoopRefineInnerCycle: Setting up data for SmallMinCCDTrial.
core.pack.task: Packer task: initialize from command line()
core.pack.task: Packer task: initialize from command line()
protocols.moves.MonteCarlo: MonteCarlo:: last_accepted_score,lowest_score: -340.47098 -340.47098
protocols.loops.loop_mover.refine.LoopRefineInnerCycle: Setting up data for ShearMinCCDTrial.
core.pack.task: Packer task: initialize from command line()
core.pack.task: Packer task: initialize from command line()

Thank you in advance.

Kind regards,

Roberto

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Research direction

No repository file, test, or entry point is named. Start by checking the PyRosetta CCD and KIC loop-mover APIs and their documented data-access or logging interfaces. Done means identifying a supported way to retrieve movement and rejection details, or documenting that the requested data is not exposed.

Written by the indexing model from the issue text.

Assessment

Tech stack
jupyter-notebook, python
Domain
bioinformatics
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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