NovoMCP Documentation

Quick Start

NovoMCP is a remote MCP server that works on all Claude platforms: web, desktop, mobile, and API.

Claude.ai (Web) or Mobile — Easiest

Go to Settings > Connectors
Click "Add custom connector"
Enter URL: https://novomcp.com/mcp/sse
Add header: X-API-Key = your API key

Claude Desktop

Add to your config file:

{
  "mcpServers": {
    "novomcp": {
      "url": "https://novomcp.com/mcp/sse",
      "headers": {
        "X-API-Key": "your-api-key"
      }
    }
  }
}

Config file locations:

macOS: ~/Library/Application Support/Claude/claude_desktop_config.json
Windows: %APPDATA%\Claude\claude_desktop_config.json

Restart Claude Desktop after saving.

Platform support: Claude.ai web (Pro/Max/Team/Enterprise), Claude Desktop (all plans), Claude Mobile iOS/Android (Pro/Max/Team/Enterprise), Claude API, plus ChatGPT, Gemini, and Microsoft Copilot (all support MCP).

Authentication

All requests require an API key passed in the X-API-Key header. Keys are tied to an organization and determine your access tier.

Getting a Key

Request access via email. Keys are provisioned within 24 hours. Each key includes:

Organization ID and name
Access tier (Free, Pro, Team, or Enterprise)
Daily query limit based on tier

Key Format

Keys follow the format nmcp_[random]. Store securely—keys cannot be retrieved after creation.

Rate limits: Requests are rate-limited per organization. Free tier: 100/day. Pro: 1,000/day. Team: 10,000/day. Enterprise: unlimited.

Tool Reference

NovoMCP exposes tools via the Model Context Protocol. Claude can invoke these directly.

get_molecule_profile

Retrieve comprehensive molecular profile including properties, ADMET predictions, and regulatory compliance status.

Parameters: identifier (SMILES, CID, or name) | Tier: Free

get_molecule_info

Basic molecular properties via RDKit: molecular weight, LogP, TPSA, hydrogen bond donors/acceptors, rotatable bonds.

Parameters: smiles | Tier: Free

search_similar

Find structurally similar molecules using Tanimoto similarity. Returns top matches with similarity scores.

Parameters: smiles, threshold (0.0-1.0), limit | Tier: Pro

filter_molecules

Filter database by property ranges. Supports molecular weight, LogP, QED, TPSA. Exclude controlled substances.

Parameters: filters (object), limit | Tier: Pro

batch_profile

Profile multiple molecules in a single request. Up to 100 compounds per call.

Parameters: identifiers (array) | Tier: Pro

optimize_molecule

Generate optimized molecular variants using NVIDIA MolMIM. Target specific properties. All outputs screened for compliance.

Parameters: smiles, target_qed, target_logp, num_variants | Tier: Team

predict_structure

Predict 3D protein structure from amino acid sequence via OpenFold3. Async—returns job ID.

Parameters: sequence, name | Tier: Team

check_compliance

Full FAVES regulatory assessment with context-aware evaluation for intended use case.

Parameters: smiles, context | Tier: Enterprise

Example

Ask Claude a question that triggers tool use:

"What's the ADMET profile of ibuprofen? Is it hepatotoxic?"

Claude invokes get_molecule_profile with identifier "ibuprofen" and receives:

Response

{
  "properties": {
    "cid": 3672,
    "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O",
    "molecular_weight": 206.28,
    "logp": 3.97,
    "tpsa": 37.3,
    "qed": 0.72
  },
  "admet": {
    "hepatotoxicity_probability": 0.12,
    "cardiotoxicity_probability": 0.08,
    "bbb_permeant": true,
    "cyp2d6_inhibitor": false,
    "human_intestinal_absorption": 0.98
  },
  "compliance": {
    "status": "clear",
    "is_dea_controlled": false,
    "is_fda_banned": false,
    "structural_alerts": []
  }
}

Claude synthesizes this into a natural response about ibuprofen's safety profile, noting the low hepatotoxicity risk (12% probability) and clear regulatory status.

Novel molecules: If a compound isn't in our database, NovoMCP computes properties on-the-fly using RDKit and runs FAVES screening. Response times may be slightly longer (~500ms vs ~50ms).

Documentation

Contents