sokrypton / sokrypton/ColabFold

Should mmseq2 be skipped, when --use-templates and --custom-template-path and custom MSA are provided?

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Description

Expected Behavior

Skip mmseq2 search.

Current Behavior

In code around line 1364 in colabfold/batch.py, it seems even when use_templates is True, a3m_lines is not None (use custom MSA) and custom_template_path is specified (not None), the first if statement is True and mmseq2 is called. Should not mmseq2 be skipped inside the get_msa_and_templates method?

Thanks.

        ###########################################
        # generate MSA (a3m_lines) and templates
        ###########################################
        try:
            if use_templates or a3m_lines is None:
                (unpaired_msa, paired_msa, query_seqs_unique, query_seqs_cardinality, template_features) \
                = get_msa_and_templates(jobname, query_sequence, result_dir, msa_mode, use_templates, 
                    custom_template_path, pair_mode, host_url)
            if a3m_lines is not None:
                (unpaired_msa, paired_msa, query_seqs_unique, query_seqs_cardinality, template_features_) \
                = unserialize_msa(a3m_lines, query_sequence)
                if not use_templates: template_features = template_features_

Steps to Reproduce (for bugs)

Please make sure to reproduce the issue after a "Factory Reset" in Colab.
If running locally ypdate you local installation colabfold_batch to the newest version.
Please provide your input if you can share it.

ColabFold Output (for bugs)

Please make sure to also post the complete ColabFold output. You can use gist.github.com for large output.

Context

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Your Environment

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First steps

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Research direction

Start in colabfold/batch.py around line 1364 and trace get_msa_and_templates alongside the custom-MSA path. Check the combination of use_templates=True, provided a3m_lines, and custom_template_path; done means mmseq2 is skipped for that combination while other behavior remains unchanged.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics
Issue type
Bug
Difficulty
2/5
Estimated time
1-3 hours
Activity status
Stale
Clarity
Clearly specified
Newbie friendliness
45/100

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