NovoQuantNexus

Platform Overview

The NovoQuantNexus Quanta-MCP is an intelligent orchestration platform that provides unified access to our comprehensive suite of drug discovery and molecular analysis functions. Through a single API endpoint, leverage the full power of our platform.

🎯

Unified Gateway

Single endpoint for all drug discovery workflows with automatic service coordination

⚡

Real-time Updates

WebSocket support for long-running operations with live progress tracking

🤖

AI Integration

Natural language processing for complex requests with intelligent workflow execution

🧬

Molecular Generation

AI-powered molecule design and optimization with scaffold hopping

📊

Property Calculation

145+ molecular descriptors and properties with batch processing

💊

ADMET Prediction

25+ specialized models for drug-like properties and toxicity assessment

Getting Started

Get up and running with the NovoQuantNexus API in minutes

Quick Start

1. Obtain API Key

Contact sales@novoquantnexus.com for access

2. Test Connection

BASH

curl -GET https://api.novoquantnexus.com/health \
  -H "Auth-Token: your-api-auth-token"

3. Process Your First Molecule

BASH

curl -POST https://api.novoquantnexus.com/orchestrate \
  -H "Auth-Token: your-api-auth-token" \
  -H "Content-Type: application/json" \
  -d '{
    "orchestrate": "analyze_molecule",
    "data": {
      "smiles": "CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O",
      "analyses": ["properties", "admet", "toxicity"]
    }
  }'

Authentication

All API requests must include an API auth token in the request header

HTTP HEADERS

Auth-Token: your-api-auth-token
Content-Type: application/json

Authentication Errors

Status Code	Description	Resolution
401	Invalid or missing API auth token	Verify your API auth token is correct
403	Valid auth token but insufficient permissions	Contact support for access
429	Rate limit exceeded	Implement exponential backoff

Core Endpoints

Essential endpoints for interacting with the NovoQuantNexus platform

GET /health

Verify service availability and status

Response

JSON

{
  "status": "healthy",
  "version": "1.0.0",
  "functions": 24,
  "uptime": 99.99
}

GET /functions

List available functions and their capabilities

Response

JSON

{
  "functions": {
    "molecular_generation": {
      "status": "online",
      "capabilities": ["classical", "ai_powered", "scaffold_hop"],
      "avg_response_time": 1.2
    },
    "property_calculation": {
      "status": "online",
      "properties": 167,
      "batch_size": 1000
    }
  }
}

POST /orchestrate

Execute complex multi-function workflows

Request Parameters

Parameter	Type	Description
orchestrateREQUIRED	string	Type of orchestration: analyze_molecule, generate_and_analyze, optimize_lead, batch_process, custom_workflow
dataREQUIRED	object	Input data for the orchestration
optionsOPTIONAL	object	Configuration options: parallel, cache, timeout

Example Request

JSON

{
  "orchestrate": "complete_analysis",
  "data": {
    "smiles": "CCO",
    "project_id": "proj_123"
  },
  "options": {
    "parallel": true,
    "cache": true,
    "timeout": 30
  }
}

AI Orchestration

Leverage AI for natural language processing and intelligent workflow execution

POST /addie/orchestrate

Process requests in plain English with AI interpretation

Example Request

JSON

{
  "request": "Generate 50 kinase inhibitors with good oral bioavailability and analyze their properties",
  "context": {
    "project_id": "proj_123",
    "target": "CDK2"
  },
  "constraints": {
    "mw": [300, 500],
    "logp": [1, 4],
    "hbd": [0, 3]
  }
}

Molecular Workflows

Comprehensive molecular analysis and generation capabilities

POST /molecules/analyze-complete

Analyze a molecule across all available functions

Example Response

JSON

{
  "molecule": {
    "smiles": "CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O",
    "name": "Ibuprofen"
  },
  "properties": {
    "molecular_weight": 206.28,
    "logp": 3.97,
    "tpsa": 37.3,
    "qed": 0.74
  },
  "admet": {
    "bioavailability": 0.85,
    "blood_brain_barrier": 0.12,
    "toxicity": {
      "ld50": 636,
      "hepatotoxicity": 0.15
    }
  },
  "docking": {
    "target": "COX2",
    "binding_affinity": -7.2
  }
}

Available Functions via Connect

Function	Path Prefix	Description
molgen	/connect/molgen/	Molecule generation
props	/connect/props/	Property calculation
scoring	/connect/scoring/	ML-based scoring
admet	/connect/admet/	ADMET predictions
dock	/connect/dock/	Molecular docking
simulate	/connect/simulate/	MD simulations
leads	/connect/leads/	Lead optimization

WebSocket Real-time Updates

Connect via WebSocket for real-time progress updates on long-running operations

Connection Example

JAVASCRIPT

const ws = new WebSocket('wss://api.novoquantnexus.com/ws/{job_id}');

ws.onopen = () => {
  ws.send(JSON.stringify({
    action: 'subscribe',
    api_key: 'your-api-auth-token'
  }));
};

ws.onmessage = (event) => {
  const update = JSON.parse(event.data);
  console.log(`Progress: ${update.progress}% - ${update.message}`);
};

Message Format

JSON

{
  "type": "progress",
  "job_id": "job_123",
  "progress": 45,
  "message": "Processing molecular dynamics simulation",
  "current_step": 3,
  "total_steps": 7,
  "estimated_remaining": 120
}

Code Examples

Get started quickly with our client libraries and code samples

PYTHON

import requests
import json

class NovoQuantNexusClient:
    def __init__(self, api_key):
        self.api_key = api_key
        self.base_url = "https://api.novoquantnexus.com"
        self.headers = {
            "Auth-Token": api_key,
            "Content-Type": "application/json"
        }

    def analyze_molecule(self, smiles):
        """Complete molecular analysis"""
        endpoint = f"{self.base_url}/orchestrate"
        payload = {
            "orchestrate": "analyze_molecule",
            "data": {
                "smiles": smiles,
                "analyses": ["properties", "admet", "toxicity"]
            }
        }

        response = requests.post(endpoint,
                                json=payload,
                                headers=self.headers)
        return response.json()

# Usage
client = NovoQuantNexusClient("your-api-auth-token")
result = client.analyze_molecule("CCO")
print(f"QED Score: {result['data']['properties']['qed']}")

JAVASCRIPT

const axios = require('axios');

class NovoQuantNexusClient {
    constructor(apiKey) {
        this.apiKey = apiKey;
        this.baseURL = 'https://api.novoquantnexus.com';
        this.headers = {
            'Auth-Token': apiKey,
            'Content-Type': 'application/json'
        };
    }

    async analyzeMolecule(smiles) {
        const response = await axios.post(
            `${this.baseURL}/orchestrate`,
            {
                orchestrate: 'analyze_molecule',
                data: {
                    smiles: smiles,
                    analyses: ['properties', 'admet', 'toxicity']
                }
            },
            { headers: this.headers }
        );
        return response.data;
    }
}

// Usage
const client = new NovoQuantNexusClient('your-api-auth-token');
client.analyzeMolecule('CCO')
    .then(result => {
        console.log(`QED Score: ${result.data.properties.qed}`);
    });

BASH

# Analyze a molecule
curl POST https://api.novoquantnexus.com/orchestrate \
  -H "Auth-Token: your-api-auth-token" \
  -H "Content-Type: application/json" \
  -d '{
    "orchestrate": "analyze_molecule",
    "data": {
      "smiles": "CCO",
      "analyses": ["properties", "admet"]
    }
  }'

# Generate molecules
curl POST https://api.novoquantnexus.com/molecules/generate \
  -H "Auth-Token: your-api-auth-token" \
  -H "Content-Type: application/json" \
  -d '{
    "method": "scaffold_hop",
    "reference": "CCO",
    "count": 10
  }'

Rate Limiting

API usage limits based on your subscription tier

Trial

10 Requests/Second 1,000 Requests/Hour 100 Batch Size

Standard

100 Requests/Second 10,000 Requests/Hour 1,000 Batch Size

Premium

500 Requests/Second 100,000 Requests/Hour 10,000 Batch Size

Enterprise

∞ Unlimited ∞ Unlimited ∞ Unlimited

Rate Limit Headers

HTTP HEADERS

X-RateLimit-Limit: 100
X-RateLimit-Remaining: 95
X-RateLimit-Reset: 1640995200

Support & Resources

Get help and stay updated with the latest API developments

📧

Technical Support

support@novoquantnexus.com

💼

Sales Inquiries

sales@novoquantnexus.com

🏢

Enterprise Support

enterprise@novoquantnexus.com

Service Level Agreement

Tier	Uptime SLA	Support Response
Trial	Best effort	48 hours
Standard	99.5%	24 hours
Premium	99.9%	4 hours
Enterprise	99.99%	1 hour