OptiMaL-PSE-Lab/DeepDock: DeepDock v1.0.0

Release of DeepDock with code to reproduce results from preprint and paper.

This version works for ligands and targets that have been curated in the same way as PDBbind and CASF2016 which were the dataset used for training. Specifically, conjugated bonds are set as aromatic in these ligands and this can be achieved by preparing molecules with Corina.

This version contains notebooks showing how to:

• Create target mesh (i.e. prepare target structure)
• Train model
• Score conformations
• Dock ligands in a target