Project Structure

chemgraph/
│
├── src/                       # Source code
│   ├── chemgraph/             # Top-level package
│   │   ├── agent/             # Agent-based task management
│   │   ├── graphs/            # Workflow graph utilities
│   │   ├── models/            # Different Pydantic models
│   │   ├── prompt/            # Agent prompt
│   │   ├── state/             # Agent state
│   │   ├── tools/             # Tools for molecular simulations
│   │   ├── utils/             # Other utility functions
│
├── pyproject.toml             # Project configuration
└── README.md                  # Project documentation