rowan
Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.
npx skills add LeonChaoX/qinyan-academic-skills --skill rowan --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# 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_k
- Overview
- Installation and Authentication
- Installation
- Authentication
- Verify Setup
- Core Workflows
- 1. pKa Prediction
- 2. Conformer Search
- 3. Geometry Optimization
- 4. Protein-Ligand Docking
- 5. Protein Cofolding (AI Structure Prediction)
- RDKit-Native API
- Workflow Management
- List and Query Workflows
uv pip install rowan-python export ROWAN_API_KEY="your_api_key_here"
What does the rowan skill do?
Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.
How do I install it?
Run `npx skills add LeonChaoX/qinyan-academic-skills --skill rowan --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From LeonChaoX/qinyan-academic-skills, a repository with 759 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.