metadata
tags:
- molecules
- Chemistry
- SMILES
- Protein
- Ligand
- Complexes
To generate the dataset
Register for an account at https://www.pdbbind.org.cn/, confirm the validation email, then login and download
the Index files (1) the general protein-ligand complexes (2) the refined protein-ligand complexes (3) Extract those files in pdbbind_complex_GB2022/data
Run the script pdbbind.py in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 pdbbind.py).
Output will be tar files in train/, val/ and test/ folders, following the split direction which is from EquiBind manuscript.