chemgraph/
│
├── src/ # Source code
│ ├── chemgraph/ # Top-level package
│ │ ├── agent/ # Agent-based task management
│ │ ├── graphs/ # Workflow graph utilities
│ │ ├── models/ # Different Pydantic models
│ │ ├── mcp/ # MCP servers (stdio/streamable HTTP)
│ │ ├── prompt/ # Agent prompt
│ │ ├── state/ # Agent state
│ │ ├── tools/ # Tools for molecular simulations
│ │ ├── utils/ # Other utility functions
│ ├── ui/ # CLI and Streamlit UI package
│
├── docs/ # MkDocs documentation
├── pyproject.toml # Project configuration
└── README.md # Project documentation