sokrypton / sokrypton/ColabFold

multimer model error:config_dict.py", line 903, in __getitem__ field = self._fields[key] KeyError: 'data'

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Description

Expected Behavior

could predict the protein complex structure

Current Behavior

error occurred.

Steps to Reproduce (for bugs)

I am following the localcolabfold and I am able to predict a single protein.
Working well:
colabfold_batch \ --amber \ --templates \ --num-recycle 1 \ --model-type AlphaFold2-ptm \ /home/qiushi/RESC6/T1083.fasta \ /home/qiushi/RESC6/T1083outdirredo

I also tried T1084 and T1085 (two proteins in one .fasta file as input, in two individual .fasta files as input and in a .csv file as input) and run:

colabfold_batch \ > --amber \ > --templates \ > --num-recycle 1 \ > --model-type AlphaFold2-multimer \ > /home/qiushi/RESC6/complex.fasta \ > /home/qiushi/RESC6/complexdir
Then the error happened.

"/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/ml_collections/config_dict/config_dict.py", line 903, in getitem field = self._fields[key] KeyError: 'data'

ColabFold Output (for bugs)

WARNING: You are welcome to use the default MSA server, however keep in mind that it's a limited shared resource only capable of processing a few thousand MSAs per day. Please submit jobs only from a single IP address. We reserve the right to limit access to the server case-by-case when usage exceeds fair use. If you require more MSAs, please host your own API and pass it to --host-url 2022-03-07 17:23:01,398 Running colabfold 1.2.0 (46ae46946d771af1745d55c2c40050e8f54f5e17) 2022-03-07 17:23:01,400 Found 8 citations for tools or databases 2022-03-07 17:23:01.584816: E external/org_tensorflow/tensorflow/stream_executor/cuda/cuda_driver.cc:771] failed to alloc 17179213824 bytes unified memory; result: CUDA_ERROR_OUT_OF_MEMORY: out of memory 2022-03-07 17:26:22,830 Query 1/2: T1084 (length 73) COMPLETE: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 150/150 [elapsed: 00:03 remaining: 00:00]2022-03-07 17:26:26,196 Sequence 0 found no templates 2022-03-07 17:26:26,216 Running model_3 Traceback (most recent call last): File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/ml_collections/config_dict/config_dict.py", line 903, in getitem field = self._fields[key] KeyError: 'data' During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/ml_collections/config_dict/config_dict.py", line 827, in getattr return self[attribute] File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/ml_collections/config_dict/config_dict.py", line 909, in getitem raise KeyError(self._generate_did_you_mean_message(key, str(e))) KeyError: "'data'" During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/bin/colabfold_batch", line 8, in sys.exit(main()) File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/colabfold/batch.py", line 1386, in main save_pair_representations=args.save_pair_representations, File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/colabfold/batch.py", line 1102, in run prediction_callback=prediction_callback, File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/colabfold/batch.py", line 198, in predict_structure use_templates, File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/colabfold/batch.py", line 132, in batch_input eval_cfg = model_config.data.eval File "/home/qiushi/localcolabfold/colabfold_batch/colabfold-conda/lib/python3.7/site-packages/ml_collections/config_dict/config_dict.py", line 829, in getattr raise AttributeError(e) AttributeError: "'data'"

Your Environment

nvcc --version CUDA 11.5

any suggestions would be appreciated.thanks.

Contributor guide

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First steps

  1. Read the whole issue, then the project's contributing guide.
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Research direction

Start at the colabfold_batch entry point and the batch.py path shown in the traceback, especially batch_input where model_config.data.eval is accessed. Reproduce with ColabFold 1.2.0 and AlphaFold2-multimer using the supplied complex input, then determine why the multimer configuration lacks data and verify that complex prediction completes without the KeyError.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics, machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
30/100

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