Welcome to the Docking Toolkit documentation¶
The Docking Toolkit library provides a facility for docking and scoring molecules in the context of a protein active site.
The following basic functionalities are available:
Docking (see Docking chapter)
Pose Prediction ( see Pose Prediction chapter)
Scoring (see Scoring chapter)
The aim of this manual is to familiarize the user with the Docking Toolkit functionalities, however, it does not provide explanations of basic OEChem classes and functions. Therefore reading the OEChem manual beforehand is highly recommended.
Python Quick Start Manual for installation instructions.
Importing Python Toolkits section