antonsiomchen/cheminfo-db repository overview

⁠Due to the restrictive rate limits the project migrated to GHCR, to check the alternative repositories go to https://github.com/asiomchen/cheminfo_db_images⁠

This repository provides Docker images for PostgreSQL with cheminformatics extensions (RDKit and Bingo).

⁠Tag Naming Convention

⁠Universal Tags

Tags follow this pattern:

rocky{ROCKY_VERSION}-postgres{POSTGRES_VERSION}-{EXTENSION}{EXTENSION_VERSION}

Where:

• ROCKY_VERSION: Rocky Linux major version (currently 9)
• POSTGRES_VERSION: Full PostgreSQL version (e.g., 15.15, 16.11, 17.7)
• EXTENSION: rdkit or bingo
• EXTENSION_VERSION: Extension version (e.g., 2024.03.6 for RDKit, 1.36.0 for Bingo)

⁠Alternative Tags (Rocky Linux 9)

For Rocky Linux 9, simplified tags without the OS prefix are available:

postgres{POSTGRES_VERSION}-{EXTENSION}{EXTENSION_VERSION}

For the latest minor PostgreSQL version, tags can use just the major version:

postgres{POSTGRES_MAJOR}-{EXTENSION}{EXTENSION_VERSION}

Example: postgres17-rdkit2024.03.6 is equivalent to rocky9-postgres17.7-rdkit2024.03.6 (assuming 17.7 is the latest minor version).

⁠Configuration

Image uses entrypoint script derived from official PostgreSQL image.

⁠Common Configuration

All images are configured with:

• PostgreSQL listening on all interfaces (listen_addresses = '*')
• Shared preload libraries including the respective cheminformatics extension
• Health check using pg_isready
• Volume mounted at /var/lib/postgresql/data

⁠RDKit Specific Configuration

• RDKit extension is automatically created during database initialization
• RDKit is added to shared_preload_libraries

⁠Bingo Specific Configuration

• Bingo extension files are installed and configured
• Uses the official Bingo PostgreSQL extension

⁠Usage Examples

⁠RDKit

docker run -d \
  --name cheminfo-rdkit \
  -e POSTGRES_PASSWORD=secretpassword \
  -e POSTGRES_DB=chemistry \
  -p 5432:5432 \
  -v pgdata:/var/lib/postgresql/17/data \
  antonsiomchen/cheminfo-db:postgres17-rdkit2024.03.6

⁠Bingo

docker run -d \
  --name cheminfo-bingo \
  -e POSTGRES_PASSWORD=secretpassword \
  -e POSTGRES_DB=chemistry \
  -p 5432:5432 \
  -v pgdata:/var/lib/postgresql/17/data \
  antonsiomchen/cheminfo-db:postgres17-bingo1.36.0

⁠Supported Versions

⁠PostgreSQL Versions

• 15.x, 16.x, 17.x, 18.x (latest minor versions are used)

⁠RDKit Versions

• 2024.03.6, 2024.09.1, 2024.09.2, 2024.09.3, 2024.09.4, 2024.09.5, 2024.09.6, 2025.03.1, 2025.03.2, 2025.03.3, 2025.03.4, 2025.03.5, 2025.03.6, 2025.09.1, 2025.09.2, 2025.09.3, 2025.09.4, 2025.09.5, 2025.09.6, 2026.03.1, 2026.03.2, 2026.03.3 (latest)

⁠Bingo Versions

• 1.34.0, 1.35.0, 1.36.0, 1.37.0, 1.38.0, 1.39.0, 1.40.0, 1.41.0, 1.42.0, 1.43.0 (latest)

⁠Rocky Linux Versions

• 9