RosettaCommons / RosettaCommons/PyRosetta.notebooks
An error in GALigandDock: ERROR: error! pharmacophore docking requires reference_pool to be as 'INPUT'!
Nobody has claimed this yet.
- Dominant language
- Jupyter Notebook
- Stars
- 709
- Forks
- 173
- Avg merge
- 5m
- Merged PRs (30d)
- 2
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 :1File ~/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 returnRuntimeError:
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!
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
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