pyCaverDock: Python implementation of the popular tool for analysis of ligand transport with advanced caching and batch calculation support.

Summary: Access pathways in enzymes are crucial for the passage of substrates and products of catalysed reactions. The process can be studied by computational means with variable degrees of precision. Our in-house approximative method CaverDock provides a fast and easy way to set up and run ligand binding and unbinding calculations through protein tunnels and channels.