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rowan

Automate molecular modeling and drug discovery workflows via Rowan's Python API.

Updated May 8, 2026
Search Tags:#drug discovery#medicinal chemistry#cloud computing#molecular modeling#computational biology
One-click install
npx skills add https://github.com/Zeyuyang-0420/bio-ai-research-skills --skill rowan-zeyuyang-0420
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: rowan
Source: https://github.com/Zeyuyang-0420/bio-ai-research-skills/tree/main/categories/drug-discovery-molecular-modeling/rowan
Command: npx skills add https://github.com/Zeyuyang-0420/bio-ai-research-skills --skill rowan-zeyuyang-0420

SYSTEM DOCUMENTATION & REQUIREMENTS

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

What problem does it solve?

This Skill addresses the challenge of running complex molecular modeling and drug discovery workflows without the need for local HPC/GPU infrastructure.

Core Features & Use Cases

  • Molecular Modeling: Supports a wide range of tasks including pKa prediction, conformer and tautomer ensembles, docking, and molecular dynamics.
  • Medicinal Chemistry: Offers tools for programmatic batch screening and multi-step chemistry pipelines.
  • Cloud-Native: Provides scalable infrastructure and result management without the need for local hardware.

Quick Start

Install Rowan and run a workflow to predict the pKa of a molecule using the following command:

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 modeling workflows without local HPC or GPU infrastructure?▼

You can run molecular modeling workflows without local HPC or GPU infrastructure by using Rowan's cloud-native platform, which provides scalable infrastructure and result management via a Python API.

Can I automate high-throughput screening for drug discovery programmatically?▼

Yes, you can automate high-throughput screening for drug discovery programmatically using Rowan's tools for batch screening and multi-step chemistry pipelines.

How do I predict the pKa of a molecule using a Python API?▼

To predict the pKa of a molecule, use the Rowan Python API to submit a pKa workflow with a molecule string, then retrieve the strongest acid result from the completed workflow object.

Does this cloud-native platform support molecular dynamics and docking tasks?▼

Yes, this cloud-native platform supports molecular dynamics and docking tasks, alongside pKa prediction, conformer generation, and tautomer ensemble calculations.

Do I need to install local dependencies to perform computational biology tasks?▼

You need to install the rowan-python dependency and configure an API key, but you do not need local HPC or GPU hardware to execute computational biology tasks.

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