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rosettacommons-rosetta

Automate macromolecular modeling tasks with Rosetta in a Docker container.

Updated Aug 27, 2026
Search Tags:#docker#docking#protein-design#rosetta#structural-biology#macromolecular-modeling#RosettaScripts
One-click install
npx skills add https://github.com/yjcyxky/biominer-skills --skill rosettacommons-rosetta
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: rosettacommons-rosetta
Source: https://github.com/yjcyxky/biominer-skills/tree/main/rosettacommons-rosetta
Command: npx skills add https://github.com/yjcyxky/biominer-skills --skill rosettacommons-rosetta

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Rosetta provides a comprehensive toolset for modeling macromolecular structures, enabling prediction, design, docking, and analysis workflows in a reproducible containerized environment.

Core Features & Use Cases

  • 100+ applications including RosettaScripts, Relax, Score, FastDesign, FlexPepDock, and RosettaDock for protein engineering, drug discovery, and structural biology.
  • Use cases span structure prediction, design optimization, ligand/protein docking, enzyme design, and complex assembly studies.
  • Example: ingest a PDB, run a scoring or relaxation protocol in a Docker container, and generate a set of refined models for downstream analysis.

Quick Start

Run a baseline Rosetta workflow using Docker, mounting your data directory and invoking an application such as score or relax. Example: docker run --rm -v /data/rosetta:/data ghcr.io/open-prophetdb/rosettacommons-rosetta:arm64-blackwell score.default.linuxgccrelease -s /data/input.pdb -out:path:all /data/output

Frequently Asked Questions about rosettacommons-rosetta

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

FAQPage Schema
How do I run Rosetta protein structure prediction and relaxation in a Docker container?▼

Rosetta macromolecular modeling in Docker covers structure prediction, design, docking, and analysis workflows. It provides over 100 applications including RosettaScripts, Relax, FastDesign, and FlexPepDock for computational biology research and drug discovery.

Can I use RosettaScripts for protein design and docking workflows with this Docker setup?▼

Yes, RosettaScripts is supported for protein design and docking. The Docker image includes applications like RosettaDock and FlexPepDock, allowing you to execute custom modeling protocols for complex macromolecular assembly and ligand docking studies.

What's the best way to score and refine a PDB file using Rosetta?▼

The best way to score a PDB file is to mount your data directory in Docker and execute the score.default.linuxgccrelease application. This processes the input file and outputs refined models directly to your specified output path.

Do I need Docker installed to use this Rosetta macromolecular modeling environment?▼

Yes, Docker is required to use this Rosetta macromolecular modeling environment. You must pull the specific `ghcr.io/open-prophetdb/rosettacommons-rosetta:arm64-blackwell` image and have standard Docker runtime configured to execute the containerized workflows.

Does this Rosetta Docker setup support ligand docking and complex assembly studies?▼

Yes, this Rosetta Docker setup supports ligand docking and complex assembly studies through included applications like RosettaDock and FlexPepDock. These tools facilitate detailed protein-ligand interaction analysis and macromolecular complex prediction.

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