Datasets:
__key__ stringlengths 8 9 | __url__ stringclasses 32
values | lig_xyz.pyd unknown | name.txt stringlengths 4 4 | rec_r.pyd unknown | rec_feat.pyd unknown | rec_xyz.pyd unknown | seq.txt stringlengths 24 4.72k | smiles.txt stringlengths 4 317 |
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0_000009 | "hf://datasets/djh992/pdbbind_complex_GB2022@1cbcd93f538ff1f833929741326579cc74680348/train/part-0.t(...TRUNCATED) | "gASVBgYAAAAAAABdlChHQFpu6XjU/fRHQELCLQ5WBBlHwAYi0OVgQYmHlEdAWjWyLQ5WBEdAQkcrAgxJukfAA9kWhysCDIeUR3/(...TRUNCATED) | 1a4r | "gASVbmsAAAAAAACMFW51bXB5LmNvcmUubXVsdGlhcnJheZSMDF9yZWNvbnN0cnVjdJSTlIwFbnVtcHmUjAduZGFycmF5lJOUSwC(...TRUNCATED) | "gASVhgAAAAAAAACMFW51bXB5LmNvcmUubXVsdGlhcnJheZSMDF9yZWNvbnN0cnVjdJSTlIwFbnVtcHmUjAduZGFycmF5lJOUSwC(...TRUNCATED) | "gASVLiQAAAAAAACMFW51bXB5LmNvcmUubXVsdGlhcnJheZSMDF9yZWNvbnN0cnVjdJSTlIwFbnVtcHmUjAduZGFycmF5lJOUSwC(...TRUNCATED) | "MQTIKCVVVGDVAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVP(...TRUNCATED) | Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(N)(=O)O)C(O)C2O)c(=O)[nH]1 |
End of preview. Expand in Data Studio
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.
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