sokrypton / sokrypton/ColabFold

inquiry regarding a3m input format

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Description

Hello, I wonder what is the correct format of a3m input for complex.

I have succeeded in using an a3m file as an input for monomer prediction,
both in the local version of ColabFold and AF2_batch notebook.
Now I want to predict a heterodimer and I have a3m files for each of them.
I tried to combine them in one file and it returns an error

2022-08-05 11:23:46,076 Could not generate input features 35_1:
setting an array element with a sequence. The requested array has an
inhomogeneous shape after 1 dimensions. The detected shape was (6,) +
inhomogeneous part.
Traceback (most recent call last):
File "/home/fbsb2/miniconda3/envs/colabfold/lib/python3.9/site-packages/colabfold/batch.py",
line 1350, in run
(input_features, domain_names) = generate_input_feature(
File "/home/fbsb2/miniconda3/envs/colabfold/lib/python3.9/site-packages/colabfold/batch.py",
line 1017, in generate_input_feature
feature_dict = build_monomer_feature(
File "/home/fbsb2/miniconda3/envs/colabfold/lib/python3.9/site-packages/colabfold/batch.py",
line 871, in build_monomer_feature
**pipeline.make_msa_features([msa]),
File "/home/fbsb2/miniconda3/envs/colabfold/lib/python3.9/site-packages/alphafold/data/pipeline.py",
line 79, in make_msa_features
features['deletion_matrix_int'] = np.array(deletion_matrix, dtype=np.int32)
ValueError: setting an array element with a sequence. The requested
array has an inhomogeneous shape after 1 dimensions. The detected
shape was (6,) + inhomogeneous part.
2022-08-05 11:23:46,077 Done

the combined a3m file looks like

name1
sequence1
hits
name2
sequence2
hits

Thank you in advance.

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  3. Fork the repository and make your change on a branch.
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Research direction

Start with colabfold/batch.py at generate_input_feature and build_monomer_feature, then inspect alphafold/data/pipeline.py at make_msa_features to understand the expected MSA shape. Compare those expectations with the combined a3m example; done means confirming the valid heterodimer input format or documenting the required input handling and reproducing the reported error.

Written by the indexing model from the issue text.

Assessment

Tech stack
jupyter-notebook, python
Domain
bioinformatics, machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
20/100

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