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