alterlab-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 Requires Python >= 3.12. This skill targets `rowan-python` 3.x (the current major version; v2 had a different result API). ```bash uv pip install "rowan-python>=3.0" ``` Installing `rowan-python` also pulls in `stjames` (molecule/result models) and `rdkit`. ### 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 (recomm...