Several target_schema.md field descriptions have drifted from the code:
target_input format — doc lists A1-115/0 50-100 ("RFdiffusion contigs"), but the parser only splits on commas (binder_eval_utils.py:272); only A1-115 and "A96-174,A306-446" work.
ligand list vs SMILES — a ligand list is valid for generation (gen_dataset.py:640,669) but requires use_bonds_from_file:True and no SMILES; the add CLI is single-only. The doc doesn't state this exclusivity.
ligand_only — doc says "no protein interface"; really True = the whole file is the ligand, False = extract named residue(s) (gen_dataset.py:620). Shipped *_ligand_centered.pdb are ligand-only.
Severity: Medium · Status: doc open (notebooks corrected)
Steps to reproduce
- Follow
target_schema.md for any field above.
- → the slash
target_input is silently ignored; a ligand list + SMILES errors; ligand_only behaves 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.
Several
target_schema.mdfield 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
target_schema.mdfor any field above.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; rewriteligand_only).Environment
NVIDIA A100 80GB PCIe · driver 565.57.01 · CUDA 12.7 · repo branch
dev@916eaae· UV runtime.