crossdocked_pocket10_with_protein.tar.gz

This is one of the datasets used in the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks". It utilizes the 3D-Generative-SBDD's index file, which is part of the raw data for the CrossDocked2020 set.

This archive merges the original CrossDocked2020 protein PDB files into a subset provided by 3D-Generative-SBDD. We have repackaged it to facilitate readers in reproducing the experiments. This dataset is provided "as is" without any warranty.