ChemistryCPU4 credits

Egret-1 / AIMNet2 / Orb-v3 — QM Properties

Instant DFT-quality pKa, LogP, BDE, and redox predictions

Three neural network potentials in one endpoint: Egret-1 for drug-like organics, AIMNet2 for small molecule chemistry, Orb-v3 for 100K-atom systems. Returns pKa (acid + base), LogP, LogD 7.4, BDE, redox potential, and per-atom Fukui indices in under 1 second.

$0.04

per API call

credits per call

/v1/chemistry/qm/properties

API endpoint

Features

pKa (acid and base)

LogP + LogD 7.4

Bond dissociation energies (kcal/mol)

Redox potentials (V vs SHE)

Per-atom Fukui indices (f−, f+, f0)

Sub-second response time

Quick Start

Egret-1 — Python Examplepython

import requests

result = requests.post(
    "https://scirouter.ai/v1/chemistry/qm/properties",
    json={"smiles": "CC(=O)OC1=CC=CC=C1C(=O)O", "method": "egret-1"},
    headers={"Authorization": "Bearer sk-sci-your-key"}
).json()["data"]
print(f"pKa_acid: {result['pka_acid']}")
print(f"LogP: {result['logp']}")
print(f"BDE: {result['bde_weakest_kcal_mol']} kcal/mol")