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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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### 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. |
