rowan

# Rowan: Cloud-Based Quantum Chemistry Platform ## Overview Rowan is a cloud-based computational chemistry platform that provides programmatic access to quantum chemistry workflows through a Python API. It enables automation of complex molecular simulations without requiring local computational resources or expertise in multiple quantum chemistry packages. **Key Capabilities:** - Molecular property prediction (pKa, redox potential, solubility, ADMET-Tox) - Geometry optimization and conformer searching - Protein-ligand docking with AutoDock Vina - AI-powered protein cofolding with Chai-1 and Boltz models - Access to DFT, semiempirical, and neural network potential methods - Cloud compute with automatic resource allocation **Why Rowan:** - No local compute cluster required - Unified API for dozens of computational methods - Results viewable in web interface at labs.rowansci.com - Automatic resource scaling ## Installation and Authentication ### Installation ```bash uv pip install rowan-python ``` ### Authentication Generate an API key at [labs.rowansci.com/account/api-keys](https://labs.rowansci.com/account/api-keys). **Option 1: Direct assignment** ```python import rowan rowan.api_key = "your_api_key_here" ``` **Option 2: Environment variable (recommended)** ```bash export ROWAN_API_KEY="your_api_key_here" ``` The API key is automatically read from `ROWAN_API_KEY` on module import. ### Verify Setup ```python import rowan # Check authentication user = rowan.whoam...