joseteofilo/opera_docker repository overview

⁠OPERA Docker

This repository provides Docker images for running OPERA (OPEn structure-activity/property Relationship App), enabling QSAR predictions across multiple platforms (Linux, macOS, Windows) without complex dependency management.

⁠Available Tags

• cl: Command-Line Version (Lightweight, for batch processing and integration)
• par: Parallel Version (Optimized for speed using parallel workers, higher memory usage)
• ui: GUI Version (Full graphical interface via X11 forwarding)

⁠Quick Start

⁠1. Command-Line (CL) Version

Standard run for chemical property prediction:

docker run --rm --platform linux/amd64 \
  -v "$(pwd):/data" \
  -w /data \
  <your_username>/opera_docker:cl \
  -s molecules.sdf -o results.csv

⁠2. Parallel (PAR) Version

Run with multiple workers for faster processing (requires more memory):

docker run --rm --platform linux/amd64 \
  --shm-size=8g -m 16g \
  -v "$(pwd):/data" \
  -w /data \
  <your_username>/opera_docker:par \
  -s molecules.sdf -P 2 -o results.csv

⁠3. UI Version

Requires X11 server (XQuartz on macOS, VcXsrv on Windows).

# macOS (requires 'xhost + 127.0.0.1' and XQuartz)
docker run --rm --platform linux/amd64 \
  -e DISPLAY=host.docker.internal:0 \
  -v /tmp/.X11-unix:/tmp/.X11-unix \
  <your_username>/opera_docker:ui

⁠Documentation & Helper Scripts

To make usage easier, we recommend using the helper scripts available in the source repository.

⁠Wrapper Scripts

• run_opera.sh / run_opera.ps1: Wrapper for CL version.
• run_opera_par.sh / run_opera_par.ps1: Wrapper for PAR version.
• run_opera_ui.sh / run_opera_ui.ps1: Wrapper for UI version.

⁠Full Documentation

Please refer to the detailed README.md in the source code or the GitHub repositories OPERA⁠ and OPERA_Docker⁠ for:

• Standardization flags (-st)
• Specific endpoint calculations
• Troubleshooting
• Platform-specific setup (Windows/macOS/Linux)