MCP 서버로 Rowan의 분자 설계 및 시뮬레이션 도구를 쉽게 실행할 수 있습니다.

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설치

# # ** 옵션 1 : 자동 설치 (필요한 수동 임명 없음!) **

MCP 설정에 이것을 추가하면 자동으로 설치 및 실행됩니다.

HTTP/SSE 구성:

그런 다음 서버를 시작합니다.

###Option 2: 수동 설치

먼저 패키지를 설치하려면:

uv 사용:

펌핑:

다음 구성 및 시작:

###API 키 받기

lab.rowansci.com → Create 계정 → API 키 생성

###시작하기

AI를 물어보십시오 : * “아스피린의 피카를 계산”* 또는 “카페인의 기하학 최적화”

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**당신은 할 수 있습니다 **

LLM에 대해:

• ** 약물 속성을 계산 ** : * “아스피린의 약물과 같은 약물”*
• ** 최적화 분자 구조 ** : * “아스피린의 기하학”*
• ** 화학 행동 ** : * “아세트산의 pKa는 무엇입니까?”*
• *Run 계산 ** : * “벤젠의 HOMO와 LUMO를 계산”

시스템 요구 사항

• **Python 3.11+ **
• 패키지 매니저: uv (추천) 또는 pip
• **Rowan API 키 ** (Labs.rowansci.com에서 무료)
• MCP 호환 클라이언트 (Claude Desktop 등)

Rowan MCP Server

MCP server for making it easy to run Rowan’s molecular design and simulation tools.

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Installation

Option 1: Auto-Install (No manual installation needed!)

Just add this to your MCP configuration and it will automatically install and run:

HTTP/SSE configuration:

{
  "mcpServers": {
    "rowan": {
      "type": "http",
      "url": "http://127.0.0.1:6276/sse"
    }
  }
}

Then start the server:

# Set your API key
export ROWAN_API_KEY="your_api_key_here"

# Start the HTTP server
uvx --from rowan-mcp rowan-mcp

Option 2: Manual Installation

If you prefer to install the package first:

Using uv:

uv add rowan-mcp

Using pip:

pip install rowan-mcp

Then configure and start:

{
  "mcpServers": {
    "rowan": {
      "type": "http", 
      "url": "http://127.0.0.1:6276/sse"
    }
  }
}

# Set API key and start server
export ROWAN_API_KEY="your_api_key_here"
rowan-mcp

Get API Key

Visit labs.rowansci.com → Create account → Generate API key

Start Using

Ask your AI: “Calculate the pKa of aspirin” or “Optimize the geometry of caffeine”

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What You Can Do

Ask the LLM to:

• Calculate drug properties: “Predict drug-likeness of aspirin”
• Optimize molecular structures: “Optimize the geometry of aspirin”
• Predict chemical behavior: “What’s the pKa of acetic acid?”
• Run calculations: “Calculate the HOMO and LUMO of benzene”

System Requirements

• Python 3.11+
• Package manager: uv (recommended) or pip
• Rowan API key (free at labs.rowansci.com)
• MCP-compatible client (Claude Desktop, etc.)

Development commands (if you cloned the repo):

# Run from source
export ROWAN_API_KEY="your_api_key_here"
uv run python -m rowan_mcp

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Available Tools

Total: 45 MCP Tools

• 28 Dedicated Workflow Functions (all workflows from Rowan v2.1.9)
• 1 Batch Workflow Function
• 3 Molecule Lookup Tools
• 7 Workflow Management Tools
• 6 Protein Management Tools

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Chemistry Calculations

• submit_basic_calculation_workflow - Energy, optimization, frequencies with multiple engines (omol25, xtb, psi4)
• submit_conformer_search_workflow - Conformational search with multiple search modes (rapid/careful/meticulous)
• submit_conformers_workflow - Conformer generation and enumeration (different from conformer_search)
• submit_multistage_opt_workflow - Multi-stage geometry optimization with sequential accuracy levels
• submit_scan_workflow - Molecular scans (dihedral, bond, angle) with wavefront propagation
• submit_irc_workflow - Intrinsic reaction coordinate calculations for transition states

Molecular Properties

• submit_pka_workflow - Microscopic pKa calculations with customizable pH ranges and elements