Quarkus VEGA CLI

A suite of command-line tools for running VEGA QSAR models, built with Quarkus.

Overview

This repository contains two complementary tools for working with VEGA (Virtual models for property Evaluation of chemicals within a Global Architecture):

1. vega-wrapper-app - A Quarkus CLI wrapper for VEGA QSAR that enables command-line execution of VEGA models
2. vega-parallel-cli - A parallel execution wrapper that runs multiple VEGA models concurrently

Projects

vega-wrapper-app

A Quarkus command-line application that wraps the functionality of VEGA QSAR, enabling:

• Command-line execution of VEGA QSAR models
• Batch processing of SMILES files
• Scriptable model predictions
• Cross-platform support (Windows, Linux, macOS)

Read the full documentation →

vega-parallel-cli

A parallel execution wrapper for the VEGA CLI that enables running multiple VEGA models concurrently:

• Configurable worker pool for parallel execution
• Real-time progress tracking
• Automatic VEGA QSAR JAR detection
• Shared output directory for all models

Read the full documentation →

Quick Start

1. Build the Projects

# Build vega-wrapper-app
cd vega-wrapper-app
./mvnw package -DskipTests

# Build vega-parallel-cli
cd ../vega-parallel-cli
mvn package

2. Download VEGA QSAR

Note

Newer versions of VEGA QSAR may work as well, but only the version listed below has been tested.

Download VEGA QSAR, version 1.2.4:

• Direct download: https://www.vegahub.eu/vegahub-dwn/VEGA-GUI-1.2.4.zip
• Download page: https://www.vegahub.eu/download/vega-qsar-download/

Extract Vega-GUI-1.2.4.jar.

3. Run Single Model (vega-wrapper-app)

cd vega-wrapper-app
./vega.sh vega --list-models -o models.txt
./vega.sh vega -i input.txt -m MELTING_POINT -o output

4. Run Multiple Models in Parallel (vega-parallel-cli)

cd vega-parallel-cli
java -jar target/vega-parallel-cli-*-runner.jar vega \
  -i input.txt \
  -m models.txt \
  -o output \
  --workers 4

Architecture

quarkus-vega-cli/
├── vega-wrapper-app/       # Base CLI wrapper for VEGA-GUI
│   ├── vega.sh             # Linux/Mac launcher script
│   ├── vega.bat            # Windows launcher script
│   └── target/
│       └── *-runner.jar    # Uber-jar with Quarkus dependencies
│
└── vega-parallel-cli/      # Parallel execution wrapper
    └── target/
        └── *-runner.jar    # Self-contained uber-jar

Requirements

• JDK 17+ (runtime)
• Maven 3.8+ (build only)
• VEGA-GUI 1.2.4 (runtime, not bundled)

License

This project is GPL-3.0 licensed. See LICENSE for details.

Related Links

• VEGA QSAR Official Website
• VEGA-GUI Download