# 克隆仓库
git clone https://github.com/你的用户名/Chemdraw-draw-mcp.git
cd Chemdraw-draw-mcp

# 安装依赖
pip install -r requirements.txt

{
  "input_type": "name",
  "input_value": "Aspirin",
  "formats": ["cdxml", "png", "svg"],
  "benzene_format": "kekule",
  "font_size": 20,
  "show_stereo": true
}

from src.mcp_server import draw_compound_handler

# 从化合物名称绘制
result = draw_compound_handler({
    "input_type": "name",
    "input_value": "Aspirin",
    "formats": ["cdxml", "png"]
})

# 从SMILES绘制
result = draw_compound_handler({
    "input_type": "smiles",
    "input_value": "CC(=O)OC1=CC=CC=C1C(=O)O"
})

# 从文档批量提取并绘制
result = draw_compound_handler({
    "input_type": "document",
    "input_value": "path/to/compounds.docx"
})

Chemdraw-draw-mcp/
├── src/
│   ├── parsers/              # 文档化合物信息提取模块
│   │   ├── word_parser.py
│   │   ├── pdf_parser.py
│   │   ├── markdown_parser.py
│   │   └── compound_identifier.py
│   ├── query/                # PubChem 化合物查询模块
│   │   └── pubchem_client.py
│   ├── visual/               # 视觉结构识别模块
│   │   ├── image_preprocessor.py
│   │   ├── structure_recognizer.py
│   │   ├── imago_recognizer.py
│   │   └── fallback_recognizer.py
│   ├── draw/                 # ChemDraw COM 接口模块
│   │   └── chemdraw_com.py
│   ├── output/               # 格式输出模块
│   │   └── format_exporter.py
│   ├── specs/                # 学术规范设置模块
│   │   └── academic_specs.py
│   └── mcp_server.py         # MCP 服务核心
├── tools/
│   └── draw_compound.json    # MCP 工具定义
├── tests/                    # 测试文件
├── requirements.txt
└── setup.py

# 运行所有测试
pytest

# 运行特定模块测试
pytest tests/test_parsers.py
pytest tests/test_pubchem.py
pytest tests/test_chemdraw.py

# 运行集成测试
pytest tests/test_integration.py

# 运行性能测试
pytest tests/test_performance.py

输入 → 解析/查询 → 获取SMILES → ChemDraw绘制 → 学术规范应用 → 格式导出

{
  "mcpServers": {
    "chemdraw-draw": {
      "command": "python",
      "args": ["path/to/Chemdraw-draw-mcp/src/mcp_server.py"],
      "env": {}
    }
  }
}

{
  "success": true,
  "compounds": [
    {
      "name": "Aspirin",
      "chinese_name": "阿司匹林",
      "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
      "cas": "50-78-2",
      "molecular_weight": 180.16,
      "formula": "C9H8O4"
    }
  ],
  "files": [
    "output/compound_1_Aspirin.cdxml",
    "output/compound_1_Aspirin.png"
  ],
  "message": "成功绘制 1 个化合物"
}