Python API Examples
===================

These examples demonstrate how to use OCDocker programmatically through the Python API.

Vina Docking
------------

Complete example of using Vina for docking:

.. literalinclude:: ../../../examples/05_python_api_vina.py
   :language: python
   :caption: Vina docking example

Smina Docking
-------------

Example of using Smina for docking and rescoring:

.. literalinclude:: ../../../examples/06_python_api_smina.py
   :language: python
   :caption: Smina docking example

PLANTS Docking
--------------

Example of using PLANTS for docking:

.. literalinclude:: ../../../examples/07_python_api_plants.py
   :language: python
   :caption: PLANTS docking example

ODDT Rescoring
--------------

Example of using ODDT for rescoring:

.. literalinclude:: ../../../examples/08_python_api_rescoring_oddt.py
   :language: python
   :caption: ODDT rescoring example

RMSD Clustering
---------------

Example of clustering poses from multiple engines:

.. literalinclude:: ../../../examples/09_python_api_clustering.py
   :language: python
   :caption: RMSD clustering example

Complete Workflow
-----------------

End-to-end workflow example combining multiple operations:

.. literalinclude:: ../../../examples/10_python_api_complete_workflow.py
   :language: python
   :caption: Complete workflow example