import requests

# Sample API request to screen a molecule
url = "https://api.astravida.com/v1/screen"
headers = {"Authorization": "Bearer YOUR_API_KEY"}
data = {
    "smiles": "CC(=O)NC1=CC=C(O)C=C1",  # Acetaminophen
    "target": "COX-2"
}
response = requests.post(url, json=data, headers=headers)
print(response.json())
                                        

🔍 Example POST request to screen a molecule against a target protein.

import pennylane as qml
from pennylane import numpy as np
from pennylane.optimize import NesterovMomentumOptimizer

# Simplified Molecular Hamiltonian
coeffs = [-0.5, 0.3, 0.2]
terms = [qml.PauliZ(0), qml.PauliX(1), qml.PauliY(0) @ qml.PauliY(1)]
H = qml.Hamiltonian(coeffs, terms)

dev = qml.device("default.qubit", wires=2)

@qml.qnode(dev)
def circuit(params):
    qml.templates.StronglyEntanglingLayers(params, wires=[0, 1])
    return qml.expval(H)

layers = 2
params = np.random.random([layers, 2, 3])
opt = NesterovMomentumOptimizer(stepsize=0.1)
for i in range(50):
    params = opt.step(circuit, params)
    if i % 10 == 0:
        print(f"Step {i}: Energy = {circuit(params):.6f} Hartree")
                                        

🔍 Simulates molecular energy using VQE for drug binding affinity.

🔍 Visualizes a sample molecule (simplified) using 3Dmol.js.