adaptyvbio/protein-design-skills/ipsae

git clone https://github.com/DunbrackLab/IPSAE.git
cd IPSAE
pip install numpy

python ipsae.py scores_rank_001.json unrelaxed_rank_001.pdb 15 15

python ipsae.py fold_model_full_data_0.json fold_model_0.cif 10 10

python ipsae.py pae_model_0.npz model_0.cif 10 10

chain_A,chain_B,ipSAE_min,pDockQ,pDockQ2,LIS,n_contacts,interface_dist
A,B,0.72,0.65,0.58,0.45,42,8.5

chain,resnum,pSAE,pLDDT
A,45,0.85,92.3
A,67,0.78,88.1

$ python ipsae.py scores_rank_001.json design_0.pdb 10 10
Processing design_0...
Found 2 chains: A, B
Computing ipSAE scores...
 
Results written to:
  design_0_chains.csv
  design_0_residues.csv
 
Summary:
  ipSAE_min: 0.72
  pDockQ: 0.65
  LIS: 0.45
  Interface contacts: 42

Should I use ipSAE?
│
├─ What are you ranking?
│  ├─ Designed binders → ipSAE ✓
│  ├─ Natural complexes → ipTM is fine
│  └─ Single proteins → Not applicable
│
├─ What predictor did you use?
│  ├─ AlphaFold2 → ipSAE ✓
│  ├─ AlphaFold3 → ipSAE ✓
│  ├─ Boltz1 → ipSAE ✓
│  ├─ Chai → ipSAE (use PAE output)
│  └─ ESMFold → Not applicable (no PAE)
│
└─ Why ipSAE over ipTM?
   ├─ Different length constructs → ipSAE ✓
   ├─ Designs with disordered regions → ipSAE ✓
   └─ Standard complexes → Either works

import subprocess
import os
from pathlib import Path
def score_designs(pae_dir, struct_dir, output_dir):
    """Score all designs in a directory."""
    Path(output_dir).mkdir(exist_ok=True)
    for pae_file in Path(pae_dir).glob("*_scores*.json"):
        name = pae_file.stem.replace("_scores_rank_001", "")
        struct_file = Path(struct_dir) / f"{name}.pdb"
        if struct_file.exists():
            subprocess.run([
                "python", "ipsae.py",
                str(pae_file),
                str(struct_file),
                "10", "10"
            ])

ls *_chains.csv | wc -l  # Should match number of predictions