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rowan

Run molecular modeling workflows like pKa prediction via a Python API.

13|3|Updated Jun 10, 2026
Search Tags:#drug discovery#cloud computing#Python API#molecular modeling#molecular simulation
One-click install
npx skills add https://github.com/tassiovale/claude-code-kit --skill rowan-tassiovale
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: rowan
Source: https://github.com/tassiovale/claude-code-kit/tree/main/skills/rowan
Command: npx skills add https://github.com/tassiovale/claude-code-kit --skill rowan-tassiovale

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires rowan-python, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

Rowan addresses the complexity and infrastructure challenges of molecular modeling and drug discovery workflows by providing a cloud-native platform that streamlines the process and reduces the need for local HPC resources.

Core Features & Use Cases

  • Cloud-Native Platform: Access a wide range of molecular modeling and drug discovery tools without the need for local infrastructure.
  • Python API: Integrate and automate workflows using Python, simplifying the process of running complex simulations and analyses.
  • Use Case: For a drug discovery project, Rowan can be used to perform pKa prediction, molecular docking, and conformational analysis, all programmatically from a Python script.

Quick Start

Install the Rowan Python package and submit a workflow for pKa prediction using the following command:

uv pip install rowan-python
python -c "import rowan; rowan.api_key = 'your_api_key_here'; wf = rowan.submit_pka_workflow('CC(=O)Oc1ccccc1C(=O)O', name='aspirin pKa'); result = wf.result(); print(result.strongest_acid)"

Frequently Asked Questions about rowan

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I run molecular docking and pKa prediction without local HPC infrastructure?▼

You can run molecular docking and pKa prediction programmatically using a Python API backed by a cloud-native platform, eliminating the need for local HPC infrastructure by offloading compute to remote servers.

What is cloud-native molecular modeling and how does it streamline drug discovery workflows?▼

Cloud-native molecular modeling streamlines drug discovery workflows by providing a remote Python API platform for tasks like conformational analysis and pKa prediction, removing the need for local infrastructure.

Can I use Python to automate molecular simulation and drug discovery tasks?▼

Yes, you can automate molecular simulation and drug discovery tasks using a Python API to programmatically submit workflows, retrieve results, and integrate analyses like pKa prediction and molecular docking into scripts.

Do I need an API key and a specific Python version to run Rowan molecular simulations?▼

Yes, executing molecular simulations requires an API key for authentication and Python 3.12 or higher. You must install the rowan-python package and configure your API key to access the cloud-native platform.

What are the limitations of using a cloud-native platform for molecular modeling?▼

Using a cloud-native molecular modeling platform requires a stable internet connection and a valid API key. Users must also ensure their local environment meets the Python 3.12+ requirement to execute the client package.

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