Can I integrate this skill with RDKit?

Yes, Rowan provides a native RDKit API that allows you to pass RDKit molecule objects directly into functions like run_pka or run_optimization for streamlined workflows.

Is an API key required to use the Rowan skill?

Yes, you must obtain an API key from the Rowan labs website (labs.rowansci.com) and set it as the ROWAN_API_KEY environment variable to authenticate your requests.

Does Rowan require local GPU or CPU resources?

No, Rowan is a cloud-based platform. All heavy computational tasks, such as DFT or AI cofolding, are handled on Rowan's remote servers, requiring only an internet connection and an API key.

What AI models are supported for protein structure prediction?

Rowan supports industry-leading AI models for protein-ligand cofolding, including Chai-1, Boltz-1, and Boltz-2.

Rowan Quantum Chemistry

Name: Rowan Quantum Chemistry
Author: Yezez9

byYezez9

0•

数据科学与机器学习

Automates cloud-based quantum chemistry workflows, molecular property predictions, and protein-ligand modeling via a unified Python API.

Rowan is a specialized Claude Code skill that bridges AI-driven development with high-performance computational chemistry. It provides seamless access to complex molecular simulations, including pKa prediction, geometry optimization, and AI-powered protein cofolding (Chai-1/Boltz), without requiring local high-performance computing (HPC) clusters. Ideal for medicinal chemists and researchers, it simplifies the execution of DFT, semiempirical, and neural network potential methods, allowing developers to build automated discovery pipelines and molecular analysis tools directly within their Claude-assisted workflow.

主要功能

01Cloud-based geometry optimization and conformer searching

02AI protein cofolding with state-of-the-art Chai-1 and Boltz models

03Native RDKit integration for seamless cheminformatics data handling

04Automated molecular property prediction (pKa, redox potential, ADMET-Tox)

05Protein-ligand docking integration using AutoDock Vina

060 GitHub stars

使用场景

01Predicting drug-like properties for chemical libraries during lead optimization

02Automating large-scale quantum chemistry calculations for ML dataset generation

03Modeling protein-ligand binding poses for structural biology research

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add yezez9/research-agent rowan

For use in Claude.ai and ChatGPT