Rappsilber-Laboratory / AlphaLink2

AlphaLink2: Integrating crosslinking MS data into Uni-Fold-Multimer
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Colab Notebook fails at generate MSA step - T4 GPU runtime #17

Open RCowan1983 opened 10 months ago

RCowan1983 commented 10 months ago

I've tried running a test case for some cross link data we have for a fusion protein, and the colab notebook fails at the Generate MSA cell with the following error text:

---------------------------------------------------------------------------
ImportError                               Traceback (most recent call last)
[<ipython-input-5-a035946cd06a>](https://d2zmhxae1bj-496ff2e9c6d22116-0-colab.googleusercontent.com/outputframe.html?vrz=colab_20231228-060138_RC00_594230591#) in <cell line: 14>()
     12 import gzip
     13 from unifold.msa import parsers
---> 14 from unifold.msa import pipeline
     15 from unifold.data.utils import compress_features
     16 from unifold.data.protein import PDB_CHAIN_IDS

2 frames
[/usr/local/lib/python3.10/dist-packages/unifold/msa/mmcif.py](https://d2zmhxae1bj-496ff2e9c6d22116-0-colab.googleusercontent.com/outputframe.html?vrz=colab_20231228-060138_RC00_594230591#) in <module>
     23 from Bio import PDB
     24 from Bio.PDB.MMCIFParser import MMCIFParser
---> 25 from Bio.Data import SCOPData
     26 
     27 # Type aliases:

ImportError: cannot import name 'SCOPData' from 'Bio.Data' (/usr/local/lib/python3.10/dist-packages/Bio/Data/__init__.py)

I'm also getting warnings about the GPU runtime not making use of the GPU, so there may also be an issue with the loading of unifold?

lhatsk commented 10 months ago

Thanks for reporting this! The latest Biopython update moved a module. I updated the notebook.

The GPU runtime warning is fine. Only the prediction step utilizes the GPU.