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RosettaCommons / PyRosetta.notebooks

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design
https://rosettacommons.github.io/PyRosetta.notebooks/
MIT License
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An error in GALigandDock: ERROR: error! pharmacophore docking requires reference_pool to be as 'INPUT'! #102

Open laviaf opened 3 weeks ago

laviaf commented 3 weeks ago

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!