Agent skill

boltz

Structure prediction using Boltz-1/Boltz-2, an open biomolecular structure predictor. Use this skill when: (1) Predicting protein complex structures, (2) Validating designed binders, (3) Need open-source alternative to AF2, (4) Predicting protein-ligand complexes, (5) Using local GPU resources. For QC thresholds, use protein-qc. For AlphaFold2 prediction, use alphafold. For Chai prediction, use chai.

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Install this agent skill to your Project

npx add-skill https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/boltz

SKILL.md

Boltz Structure Prediction

Prerequisites

Requirement Minimum Recommended
Python 3.10+ 3.11
CUDA 12.0+ 12.1+
GPU VRAM 24GB 48GB (L40S)
RAM 32GB 64GB

How to run

First time? See Installation Guide to set up Modal and biomodals.

Option 1: Modal

bash
cd biomodals
modal run modal_boltz.py \
  --input-faa complex.fasta \
  --out-dir predictions/

GPU: L40S (48GB) | Timeout: 1800s default

Option 2: Local installation

bash
pip install boltz

boltz predict \
  --fasta complex.fasta \
  --output predictions/

Key parameters

Parameter Default Range Description
--recycling_steps 3 1-10 Recycling iterations
--sampling_steps 200 50-500 Diffusion steps
--use_msa_server true bool Use MSA server

FASTA Format

>protein_A
MKTAYIAKQRQISFVK...
>protein_B
MVLSPADKTNVKAAWG...

Output format

predictions/
├── model_0.cif       # Best model (CIF format)
├── confidence.json   # pLDDT, pTM, ipTM
└── pae.npy          # PAE matrix

Note: Boltz outputs CIF format. Convert to PDB if needed:

python
from Bio.PDB import MMCIFParser, PDBIO
parser = MMCIFParser()
structure = parser.get_structure("model", "model_0.cif")
io = PDBIO()
io.set_structure(structure)
io.save("model_0.pdb")

Comparison

Feature Boltz-1 Boltz-2 AF2-Multimer
MSA-free mode Yes Yes No
Diffusion Yes Yes No
Speed Fast Faster Slower
Open source Yes Yes Yes

Sample output

Successful run

$ boltz predict --fasta complex.fasta --output predictions/
[INFO] Loading Boltz-1 weights...
[INFO] Predicting structure...
[INFO] Saved model to predictions/model_0.cif

predictions/confidence.json:
{
  "ptm": 0.78,
  "iptm": 0.65,
  "plddt": 0.81
}

What good output looks like:

  • pTM: > 0.7 (confident global structure)
  • ipTM: > 0.5 (confident interface)
  • pLDDT: > 0.7 (confident per-residue)
  • CIF file: ~100-500 KB for typical complex

Decision tree

Should I use Boltz?
│
├─ What are you predicting?
│  ├─ Protein-protein complex → Boltz ✓ or Chai or ColabFold
│  ├─ Protein + ligand → Boltz ✓ or Chai
│  └─ Single protein → Use ESMFold (faster)
│
├─ Need MSA?
│  ├─ No / want speed → Boltz ✓
│  └─ Yes / maximum accuracy → ColabFold
│
└─ Why Boltz over Chai?
   ├─ Open weights preference → Boltz ✓
   ├─ Boltz-2 speed → Boltz ✓
   └─ DNA/RNA support → Consider Chai

Typical performance

Campaign Size Time (L40S) Cost (Modal) Notes
100 complexes 30-45 min ~$8 Standard validation
500 complexes 2-3h ~$35 Large campaign
1000 complexes 4-6h ~$70 Comprehensive

Per-complex: ~15-30s for typical binder-target complex.

Verify

bash
find predictions -name "*.cif" | wc -l  # Should match input count

Troubleshooting

Low confidence: Increase recycling_steps OOM errors: Use MSA-free mode or A100-80GB Slow prediction: Reduce sampling_steps

Error interpretation

Error Cause Fix
RuntimeError: CUDA out of memory Complex too large Use --use_msa_server false or larger GPU
KeyError: 'iptm' Single chain only Ensure FASTA has 2+ chains
FileNotFoundError: weights Missing model Run boltz download first
ValueError: invalid residue Non-standard AA Check for modified residues in sequence

Boltz-1 vs Boltz-2

Aspect Boltz-1 Boltz-2
Speed Fast ~2x faster
Accuracy Good Improved
Ligands Basic Better support
Release 2024 Late 2024

Next: protein-qc for filtering and ranking.

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