Can I use Rowan with RDKit?

Yes, Rowan provides a native RDKit API for seamless integration, allowing you to run calculations directly on RDKit molecule objects.

How do I authenticate my Rowan sessions in Claude Code?

You can authenticate using an API key generated from the Rowan web interface, which is typically stored in the ROWAN_API_KEY environment variable.

Does Rowan require a local compute cluster?

No, Rowan is a cloud-based platform that handles all computational heavy lifting on its own infrastructure, requiring no local setup or specialized hardware.

Which quantum chemistry methods are supported?

Rowan supports a wide range of methods including Density Functional Theory (DFT), semiempirical methods (GFN-xTB), and Neural Network Potentials (AIMNet2).

What AI models are available for protein structure prediction?

Rowan supports state-of-the-art AI models including Chai-1, Boltz-1, and Boltz-2 for protein cofolding and structure prediction.

Rowan: Quantum Chemistry & Molecular Simulation

Name: Rowan: Quantum Chemistry & Molecular Simulation
Author: K-Dense-AI

byK-Dense-AI

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6,149

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数据科学与机器学习

Automates advanced quantum chemistry workflows and protein-ligand modeling using a cloud-based Python API.

Rowan is a comprehensive computational chemistry skill that empowers researchers and developers to perform complex molecular simulations and property predictions without local compute clusters. It provides programmatic access to state-of-the-art methods like DFT, semiempirical models, and AI-powered protein cofolding (Chai-1/Boltz). By integrating directly with Claude, it enables automated drug discovery pipelines, accurate pKa predictions, and detailed molecular geometry optimizations, making high-level quantum chemistry accessible through simple Python scripts and cloud-based automation.

主要功能

01Cloud-based quantum chemistry workflows including DFT, semiempirical, and AIMNet2

02Automated pKa, redox potential, and molecular property prediction

03AI-powered protein cofolding with Chai-1 and Boltz models

046,149 GitHub stars

05Seamless RDKit integration for native cheminformatics workflows

06Advanced protein-ligand docking via AutoDock Vina

使用场景

01Optimizing molecular structures and performing conformer searches without local hardware

02Screening compound libraries through automated protein-ligand docking pipelines

03Predicting pKa and ADMET-Tox properties for drug-like molecules

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add k-dense-ai/claude-scientific-skills rowan

For use in Claude.ai and ChatGPT

Download Skill