中文
v0.2.0 · 35 modules · AGPL-2.0 compatible

Quantum algorithms for
Bio · Pharma · Chemistry

Open mirror of SandboxAQ + Terra Quantum TQ42, built on the AQAffinity protein-ligand binding head. 35 modules · 20 interactive dashboards · zero required dependencies.

⚡ Launch Platform 📚 All Modules ★ GitHub ⚛️ TQChem Studio
35
Top-level modules
20
Interactive views
10
Lazy backend bridges
7
Top categories

Capability tiles

Every module is a real Python package with tests. Click a tile to interact — or browse all 38 modules →

🦠
AQAffinity · Antibody Design
Protein-ligand binding affinity (Boltz-2 head clone) + CDR-H3/L3 co-optimization.
OpenFold3Kd nM
📊
PK-PD Simulator
Bateman one-compartment + Emax-Hill response with live dose sliders.
BatemanHill
📈
NMR Spectrum
¹H / ¹³C chemical-shift prediction with 1D Lorentzian spectrum.
¹H¹³C
⚙️
Transition State
Nudged-Elastic-Band climbing-image TS search on configurable PES.
NEBCI
🏥
Radiomics
Synthesized CT image → histogram + GLCM + quantum signature.
GLCMQuantum
⚛️
IBM Qiskit Runtime
Circuit IR → qiskit.QuantumCircuit → EstimatorV2 / SamplerV2.
AerIBM Runtime
🎮
NVIDIA Ising
QUBO / Ising solver — CUDA-Q → cuQuantum → CuPy → CPU fallback.
cudaqcupy
🧠
LQM Benchmarks
Physics + chem + bio + math LQMs vs LLM baseline (4×/20×/50×).
4 domains

30-second quick start

The core AQAffinity CLI mirrors the real SandboxAQ/AQAffinity command exactly.

# install pip install aq-affinity # predict protein-ligand binding affinity (CLI matches real AQAffinity) aqaffinity predict \ --protein MRIRKVLHTEMSPVTEEDFQAI \ --ligand 'CCOC(=O)c1ccccc1' \ --target_name BRD4 \ --output_dir /tmp/aq # or launch the browser dashboard python -m http.server --directory dashboard 8787 # → open http://localhost:8787/aq_platform.html

Real backends (opt-in)

Every integration lazy-loads. Installed? Real path. Not installed? Graceful stub fallback — no hard dependencies.

qiskit · qiskit-aer · qiskit-ibm-runtime
pip install qiskit
cudaq · cuquantum · cupy
pip install cudaq
pyscf · openmm · rdkit
pip install pyscf
pennylane · cirq · dwave-ocean
pip install pennylane
aqaffinity (HF) · huggingface_hub
pip install aqaffinity