MCP服务器，使运行Rowan的分子设计和仿真工具变得简单。

---

安装

选项1：自动安装（无需手动安装！）

只需将这个添加到你的MCP配置中，它会自动安装并运行：

HTTP/SSE 配置：

然后启动服务器：

选项2：手动安装

如果你更喜欢先安装该软件包：

使用紫外线：

使用 pip：

然后配置并开始：

获取API密钥

访问 labs.rowansci.com →创建账户 →生成API密钥

开始使用

问你的人工智能：“计算阿司匹林的pKa” 或*“优化咖啡因的几何形状”*

---

你能做什么

请LLM：

• 计算药物性质：“预测阿司匹林的药物相似性”
• 优化分子结构：“优化阿司匹林的几何形状”
• 预测化学行为：“醋酸的pKa是多少？”
• 运行计算：“计算苯的HOMO和LUMO”

系统需求

• Python 3.11+
• 包管理器：uv（推荐）或 pip
• Rowan API 密钥（免费 labs.rowansci.com）
• MCP 兼容客户端（Claude Desktop 等）

Rowan MCP Server

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

---

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”

---

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

---

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

---

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