RosettaCommons / RosettaCommons/foundry
input.json creation for antibody design problem (Please help me)
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- Python
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Description
Hello,
Hi RFD3 team,
I'm trying to design nanobody CDRs while keeping the framework regions and target protein fixed. I want to clarify the correct input specification approach.
My goal:
- Keep Framework regions (FR1: F1-26, FR2: F33-52, FR3: F60-101, FR4: F108-116) from input PDB with fixed sequence and coordinates
- Design only CDR1 (length 6-8), CDR2 (length 6-8), and CDR3 (length 9-15) with new sequences and structures
- Keep target protein (chain A, residues 100-550) fixed
- Use hotspot-driven design with specific residues
here is my current input.json file:
{
"nanobody_cdr_design": {
"input": "nanobody_target.pdb",
"dialect": 2,
"contig": "F1-26,6-8,F33-52,6-8,F60-101,9-15,F108-116,/0,A100-550",
"select_hotspots": "A148,A151,A152,A538,A539",
"infer_ori_strategy": "hotspots",
"plddt_enhanced": true,
"is_non_loopy": true
}
}
Questions:
- Is this the correct input file for my use case? Does it correctly preserve frameworks and design only CDRs?
- Should I add any additional parameters (like select_fixed_atoms or select_unfixed_sequence) for this design scenario, or are the defaults sufficient?
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the RFD3 input specification and examples, then compare the issue's input.json fields, contig ranges, hotspot selection, and fixed-region requirements against them. Done means providing or recording an authoritative answer about the required parameters for this antibody-design scenario.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics, machine-learning
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100