Welcome to lwreg!

lwreg is a lightweight registration system for chemical registration and data storage. The package provides a basic, yet flexible registration system that is useable from Python or the command line. lwreg can run completely locally, no server set up is required (though the system can use a PostgreSQL server if you have one available).

Get started by setting up your first database configured to your project’s needs.

Getting Started

• Introduction
  • What is a registration system?
  • lwreg’s Basic Functionality
  • Installation Guide
  • Configuration
  • lwreg’s Command Line interface
  • Running lwreg in Docker
  • Registering Molecules
  • Registering Conformers
• Basic Functionality Reference
  • initdb()
  • register()
  • query()
  • retrieve()
• Additional Functionality Reference
  • configure_from_database()
  • get_all_identifiers()

Registration Details

• Registration Details
  • Molecule Hash
  • Conformer Hash
  • The Base Tables

Technical Details

• Technical Details
  • Connection Recycling

Demos and Tutorials

• Tutorials
  • Setting up a Database and First Registration
  • Tutorial Notebooks
• Examples
  • Bulk registration and duplicates