sokrypton / sokrypton/ColabFold

pdbfixer

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Jupyter Notebook
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Description

When trying to run Colabfold from the AlphaFold2.ipynb notebook, after installing the dependcies, I got an error that the module pdbfixer couldn't be found. I tried installing it with !pip and with !apt, but it didn't work. Any thoughts?

47f2ac9d9492616b97fef7051e70caf3289d9fa7
2021-11-28 09:19:27,715 Running colabfold 1.2.0 (47f2ac9d9492616b97fef7051e70caf3289d9fa7)
2021-11-28 09:19:27,719 Found 8 citations for tools or databases
2021-11-28 09:19:36,641 Query 1/1: NGF_daniorerio_cea14 (length 450)
2021-11-28 09:19:52,881 Running model_1
2021-11-28 09:30:30,508 model_1 took 0.0s with pLDDT 91.1

ModuleNotFoundError Traceback (most recent call last)
in ()
34 rank_mode="auto",
35 pair_mode="unpaired+paired",
---> 36 stop_at_score=float(100),
37 )

4 frames
/usr/local/lib/python3.7/dist-packages/alphafold/relax/cleanup.py in ()
20 import io
21
---> 22 import pdbfixer
23 from simtk.openmm import app
24 from simtk.openmm.app import element

ModuleNotFoundError: No module named 'pdbfixer'


Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Open AlphaFold2.ipynb and review the dependency-installation cells alongside the traceback from alphafold/relax/cleanup.py. Reproduce the missing pdbfixer import in the notebook environment, then verify that the notebook proceeds past the relaxation step without ModuleNotFoundError.

Written by the indexing model from the issue text.

Assessment

Tech stack
jupyter-notebook, python
Domain
bioinformatics
Issue type
Bug
Difficulty
2/5
Estimated time
1-3 hours
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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