RosettaCommons / RosettaCommons/PyRosetta.notebooks

An error in GALigandDock: ERROR: error! pharmacophore docking requires reference_pool to be as 'INPUT'!

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Jupyter Notebook
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Description

I'm encountering an issue while running the code in 08.02-Ligand-Docking-pyrosetta.distributed.ipynb. An error occurs at the line '%time results = list(xml_obj(pose_obj))':

RuntimeError Traceback (most recent call last)
File :1

File ~/anaconda3/envs/diffusion/lib/python3.9/site-packages/pyrosetta/distributed/packed_pose/core.py:162, in (.0)
160 @generic_func.register(collections.abc.Generator)
161 def generator_traversal(generator):
--> 162 return (generic_func(v) for v in generator)

File ~/anaconda3/envs/diffusion/lib/python3.9/site-packages/pyrosetta/distributed/tasks/rosetta_scripts.py:70, in MultioutputRosettaScriptsTask.apply(self, pack_or_pose)
67 wpose = packed_pose.to_pose(pack_or_pose)
69 with self.protocol_lock:
---> 70 protocol.apply(wpose)
72 if protocol.get_last_move_status() != moves.MoverStatus.MS_SUCCESS:
73 return

RuntimeError:

File: [/home/benchmark/rosetta/source/src/protocols/ligand_docking/GALigandDock/GALigandDock.cc:2566]
[ ERROR ] UtilityExitException
ERROR: error! pharmacophore docking requires reference_pool to be as 'INPUT'!

I am wondering if this error could be related to the PyRosetta version I am using. Alternatively, is there a way to provide a reference_pool to GALigandDock to resolve this issue? Any guidance or suggestions would be greatly appreciated.

Thank you!

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  3. Fork the repository and make your change on a branch.
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Research direction

Start by reproducing the failure in 08.02-Ligand-Docking-pyrosetta.distributed.ipynb at the %time results = list(xml_obj(pose_obj)) line, then inspect the GALigandDock configuration associated with the traceback. Determine whether the notebook supplies the required reference_pool setting or whether the documented PyRosetta version is compatible; done means the notebook runs without this error or clearly documents the required setup.

Written by the indexing model from the issue text.

Assessment

Tech stack
jupyter-notebook, python
Domain
bioinformatics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
22/100

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