chemgraph/
│
├── src/ # Source code
│ ├── chemgraph/ # Top-level package
│ │ ├── agent/ # Agent-based task management
│ │ ├── eval/ # Evaluation & benchmarking (LLM-as-judge)
│ │ ├── graphs/ # Workflow graph utilities
│ │ ├── mcp/ # MCP servers (stdio/streamable HTTP)
│ │ ├── memory/ # Session memory (SQLite-backed persistence)
│ │ ├── models/ # LLM provider integrations
│ │ ├── prompt/ # Agent prompt templates
│ │ ├── schemas/ # Pydantic data models
│ │ ├── state/ # Agent state definitions
│ │ ├── tools/ # Tools for molecular simulations
│ │ ├── utils/ # Other utility functions
│ ├── ui/ # CLI and Streamlit UI package
│
├── scripts/ # Utility & evaluation scripts
│ ├── new_evaluation/ # Ground-truth dataset generation
├── docs/ # MkDocs documentation
├── pyproject.toml # Project configuration
└── README.md # Project documentation