NVIDIA-BioNeMo / NVIDIA-BioNeMo/Proteina-Complexa
[Proteina-Complexa] `target_schema.md` field documentation is inaccurate
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- Python
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Description
Several target_schema.md field descriptions have drifted from the code:
target_inputformat — doc listsA1-115/0 50-100("RFdiffusion contigs"), but the parser only splits on commas (binder_eval_utils.py:272); onlyA1-115and"A96-174,A306-446"work.ligandlist vs SMILES — aligandlist is valid for generation (gen_dataset.py:640,669) but requiresuse_bonds_from_file:Trueand no SMILES; theaddCLI is single-only. The doc doesn't state this exclusivity.ligand_only— doc says "no protein interface"; reallyTrue= the whole file is the ligand,False= extract named residue(s) (gen_dataset.py:620). Shipped*_ligand_centered.pdbare ligand-only.
Severity: Medium · Status: doc open (notebooks corrected)
Steps to reproduce
- Follow
target_schema.mdfor any field above. - → the slash
target_inputis silently ignored; aligandlist + SMILES errors;ligand_onlybehaves opposite to the description.
Fix
Correct the three field descriptions (drop the slash row; document list ⇒ use_bonds_from_file + no SMILES; rewrite ligand_only).
Environment
NVIDIA A100 80GB PCIe · driver 565.57.01 · CUDA 12.7 · repo branch dev @ 916eaae · UV runtime.
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Research direction
Open target_schema.md and inspect the cited behavior in binder_eval_utils.py:272 and gen_dataset.py:620,640,669. Correct the target_input, ligand, and ligand_only descriptions, then verify that the documented examples match the parser and generation behavior described in the issue.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Quiet
- Clarity
- Clearly specified
- Newbie friendliness
- 84/100