Examples

This section provides practical examples demonstrating how to use OCDocker for various tasks. All examples are located in the examples/ directory of the OCDocker repository.

Example Scripts:

• CLI Examples
  • Basic Docking
  • Multi-Engine Pipeline
  • Diagnostics
  • Interactive Console
• Python API Examples
  • Vina Docking
  • Smina Docking
  • PLANTS Docking
  • ODDT Rescoring
  • RMSD Clustering
  • Complete Workflow
• OCScore Pipeline Examples
  • Training Models from Database
  • Complete OCScore Pipeline
  • Inference from CSV
  • Configuration

CLI Examples

Command-line interface examples for basic docking operations and multi-engine pipelines.

• CLI Examples

Python API Examples

Python API examples demonstrating programmatic usage of OCDocker modules.

• Python API Examples

OCScore Pipeline

Complete end-to-end pipeline examples for training and using OCScore models.

• OCScore Pipeline Examples