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rowan

Submit molecular modeling workflows to the Rowan cloud via Python API.

33.0k|3.2k|Updated Oct 19, 2025
Search Tags:#docking#cloud-computing#conformer-search#pka-prediction#macropka#tautomer-search#msa-generation
One-click install
npx skills add https://github.com/K-Dense-AI/scientific-agent-skills --skill rowan-k-dense-ai
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: rowan
Source: https://github.com/K-Dense-AI/scientific-agent-skills/tree/main/scientific-skills/rowan
Command: npx skills add https://github.com/K-Dense-AI/scientific-agent-skills --skill rowan-k-dense-ai

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Rowan simplifies running complex molecular modeling and drug-design workflows in the cloud, eliminating local HPC setup and hardware hurdles.

Core Features & Use Cases

  • Cloud-native Python API for pKa/macropKa prediction, conformer and tautomer ensembles, docking, and protein-ligand cofolding.
  • Supports batch campaigns, MSA generation, and descriptor workflows, enabling scalable, repeatable research pipelines.

Quick Start

Submit a small molecule through a Rowan workflow to generate descriptors and predicted pKa values.

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?▼

Cloud-native molecular modeling workflows via a Python API eliminate local HPC setup by submitting docking and pKa prediction tasks to the Rowan cloud service, retrieving computed results remotely.

What is macropKa prediction and how does it handle conformer and tautomer ensembles?▼

MacropKa prediction calculates acid-base dissociation constants across molecular conformer and tautomer ensembles, generating comprehensive protonation state profiles for small molecules in cloud-native workflows.

Can I run batch campaigns for protein-ligand cofolding and MSA generation in the cloud?▼

Batch campaigns support protein-ligand cofolding and MSA generation through the cloud-native Python API, enabling scalable and repeatable research pipelines for multiple molecular targets simultaneously.

Do I need an API key to submit molecular descriptor workflows and conformer searches?▼

Yes, a valid API key is required to authenticate and submit molecular descriptor workflows, conformer searches, and tautomer ensemble calculations to the cloud service for processing and result retrieval.

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

Cloud-native molecular modeling workflows require continuous internet connectivity and valid API key authentication, meaning local execution is unsupported and retrieval depends on external cloud service availability.

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