sokrypton / sokrypton/ColabFold

template cif contains insertion code

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Description

Expected Behavior

I would like to reuse a template folder for multiple ColabFold runs.
So I run ColabFold first on the following input sequence:

>seq EIVLTQSPGTQSLSPGERATLSCRASQSVGNNKLAWYQQRPGQAPRLLIYGASSRPSGVADRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGQSLSTFGQGTKVEVKRTV:NWFDITNWLWYIK:VQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGDGDLGKPIGAFAHWGQGTLVTVSS

If finds many templates:
2023-09-25 06:30:30,521 Sequence 0 found templates: ['6xe1_L', '7lk9_B', '7s5r_C', '7b0b_L', '7x29_G', '5i1k_L', '6ghg_B', '7kql_L', '7tbf_L', '6ol5_L', '7d0c_F', '6wir_B', '5xmh_L', '6o25_J', '6o29_B', '5gmq_C', '4ypg_L', '4xcy_I', '7u0d_P', '5w1k_N'] 2023-09-25 06:30:35,871 Sequence 1 found templates: ['5cil_P', '5x08_P', '7ekk_P', '4wy7_P', '4xbe_P', '5cin_P', '6o3j_G', '6o42_G', '6o42_I', '7ekb_P', '2fx7_P', '4xaw_P', '6o3g_G', '6o3g_I', '6o3g_Q', '6o3g_S', '6o3j_I', '6o3l_D', '6o3l_E', '6snc_P'] 2023-09-25 06:30:46,110 Sequence 2 found templates: ['5cil_H', '4llv_C', '4xce_C', '4xcn_A', '4ngh_H', '4xce_A', '4xce_H', '4xbp_A', '4xc3_H', '4xcy_H', '7bpk_H', '4xbp_C', '4xbp_E', '7f7e_C', '7bep_D', '5e08_H', '5gzn_C', '5gzn_H', '7czt_I', '6ehw_B']

I pull all the .cif files from seq_env/templates_/.cif into one new folder called "mytemplates"

I then run another ColabFold by pointing --custom-template-path at mytemplates and expect it will work. ColabFold failed.

Current Behavior

When using mytemplates as the --custom-template-path, ColabFold complains (I added the problematic template name to the error message):

mk_hhsearch_db raise ValueError( ValueError: PDB **mytemplates/7u0d.cif** contains an insertion code at chain O and residue index 52. These are not supported.

Why 7u0d.cif is good on the first run, but it is not acceptable when we use it as a custom template?

Since I need to predict multiple sequences with small mutations, I would like to reuse the templates without making a query against MSA server each time.

Thanks!

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

Providing context helps us come up with a solution and improve our documentation for the future.

Your Environment

Include as many relevant details about the environment you experienced the bug in.

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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

Start at the mk_hhsearch_db path handling --custom-template-path and compare it with the first-run template retrieval shown in the logs. Trace how 7u0d.cif and its insertion code at chain O, residue 52 are validated; done means explaining the differing behavior and either enabling reuse or documenting the limitation.

Written by the indexing model from the issue text.

Assessment

Domain
bioinformatics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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