Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,
Tag: docking
As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful
Here are two variations of a Jupyter Notebook to help with docking experiments. The first version runs locally and requires the user to install RDKit,