HoloScript Scientific Plugin - Narupa Integration

Multi-agent orchestration for VR-based drug discovery using Narupa molecular dynamics.

Status: Week 1 - Infrastructure Setup

Current Week: Week 1 (Feb 12-18, 2026) Focus: Infrastructure setup and API exploration Progress: ✅ Repository created, project structure initialized

Overview

This plugin bridges HoloScript with Narupa, enabling VR-based interactive molecular dynamics simulations. Scientists can visualize and manipulate proteins, run drug docking simulations, and explore molecular interactions in immersive 3D environments.

Key Features (Planned)

• VR Molecular Visualization: View proteins and molecules in 3D VR
• Interactive Docking: Manually guide ligands to binding sites
• Parallel Simulations: Run multiple docking simulations simultaneously
• Real-time MD: Live molecular dynamics with force feedback
• Multi-agent Orchestration: Coordinate multiple Narupa servers

Project Structure

holoscript-scientific-plugin/
├── src/                          # TypeScript source
│   ├── narupa-process-manager.ts # Python process lifecycle
│   ├── narupa-orchestrator.ts    # Multi-agent coordination
│   └── types.ts                  # TypeScript definitions
├── python/                       # Python bridge
│   └── holoscript_narupa_bridge.py
├── docs/                         # Documentation
│   ├── api-reference.md          # API documentation
│   ├── architecture-design.md    # Architecture decisions
│   └── trait-specifications.md   # HoloScript trait specs
├── examples/                     # Example .holo files
│   ├── simple-narupa.holo        # Basic protein viewer
│   ├── parallel-docking.holo     # 4x parallel docking
│   └── hitl-docking.holo         # Human-in-the-loop
└── tests/                        # Test suite

Installation

Prerequisites

• Node.js 18+
• Python 3.8+
• Unity 2021.3+ (for VR client)
• VR Headset (optional, can test in desktop mode)

Quick Start (Week 2+)

# Clone repository
git clone https://github.com/brianonbased-dev/holoscript-scientific-plugin
cd holoscript-scientific-plugin

# Install Node dependencies
npm install

# Install Python dependencies
pip install nanover-server  # Week 1 - installation testing phase

# Build TypeScript
npm run build

Usage (Week 3+)

Simple Protein Visualization

// examples/simple-narupa.holo
object "Protein Viewer" @narupa_integration {
  source: "1ABC.pdb",
  server_port: 38801,
  position: [0, 1.5, -2]
}

Interactive Docking

// examples/hitl-docking.holo
object "Target Protein" @narupa_integration @interactive_forces {
  source: "target_protein.pdb",
  server_port: 38801,
  force_enabled: true
}

object "Drug Ligand" @molecular_dynamics @grabbable {
  protein: "target_protein.pdb",
  ligand: "drug_candidate.mol",
  user_controlled: true
}

Development Roadmap

Week 1 (Feb 12-18) - ✅ IN PROGRESS

• [x] Repository setup
• [x] Project structure
• [x] npm initialization
• [ ] Narupa server installation testing
• [ ] API documentation started
• [ ] Architecture design

Week 2 (Feb 19-25)

• [ ] Python bridge implementation
• [ ] Process manager (TypeScript)
• [ ] First integration test

Week 3 (Feb 26 - Mar 4)

• [ ] Basic trait implementation (@narupa_integration)
• [ ] Unity client integration
• [ ] Simple VR test

Week 4 (Mar 5-11)

• [ ] Advanced traits (@molecular_dynamics, @interactive_forces)
• [ ] Multi-agent orchestration

Week 5-8

• [ ] Parallel docking
• [ ] Performance optimization
• [ ] Production deployment

Documentation

• API Reference - Python and TypeScript APIs
• Architecture Design - System architecture
• Trait Specifications - HoloScript trait definitions

Contributing

This project is in active development (Week 1). Contributions welcome after initial implementation is complete.

License

MIT

Acknowledgments

• Narupa - Interactive molecular dynamics framework
• HoloScript - Spatial computing language
• Research supported by University of Bristol Interactive Realities Lab

Week 1 Status: Infrastructure complete ✅ | API testing in progress 🔄