Horus: Reproducible Workflow Manager for Biomolecular Modelling
1. Horus is a versatile, multi-platform workflow management system designed specifically for biomolecular modelling and computational life sciences. It aims to simplify the creation, execution, and management of complex scientific workflows by offering an intuitive graphical interface and a robust Python API.
2. The platform's modular architecture allows for seamless integration with diverse computational tools and resources. This flexibility is achieved through the HorusAPI, which enables users to incorporate new functionalities easily, making Horus adaptable to the evolving needs of the scientific community.
3. Horus supports remote execution via SSH, allowing tasks to be dispatched to high-performance computing clusters. This feature enhances computational efficiency and resource management, making it suitable for large-scale simulations and analyses.
4. One of the standout features of Horus is its integrated 3D and 2D molecular visualizers. These tools provide interactive structure analysis capabilities, enhancing the interpretability of simulation results and making it easier for researchers to visualize complex biomolecular data.
5. Horus emphasizes reproducibility, scalability, and user-friendliness. Workflows are encapsulated in .flow files, which store block configurations and molecular data, ensuring that workflows are easily shareable and reproducible across different environments.
6. The system also supports integration with job scheduling systems like SLURM, further optimizing resource management. Users can configure blocks to submit multiple SLURM jobs concurrently, with real-time monitoring of job progress and status feedback.
7. Horus is highly extensible through its plugin system. Developers can create custom plugins to add new blocks, interfaces, and workflows. The Horus Plugin Repository facilitates the distribution and sharing of these plugins, enabling community-driven development.
8. Several key applications, including the EAPM lab tools, Nostrum Suite, and BioExcel BioBB workflows, have been successfully integrated into Horus. This demonstrates its utility in enhancing accessibility and reproducibility in various scientific software environments.
9. A notable use case is the protein engineering pipeline for the enzyme 5JD4. Horus enables the integration of multiple tools like ProteinMPNN, ESMFold, and rDock into a unified graphical environment, streamlining the entire protein engineering process.
10. Horus follows the FAIR principles to ensure that data, workflows, and plugins are Findable, Accessible, Interoperable, and Reusable. This commitment to standards supports the reproducibility and reuse of scientific research.
📜Paper:
biorxiv.org/content/10.1101/…
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