Datasets:
sdf.gz unknown | json dict | __key__ stringlengths 7 7 | __url__ stringclasses 2
values |
|---|---|---|---|
[
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109,
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95,
108,
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103,
95,
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116,
49,
95,
105,
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50,
95,
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111,
99,
107,
101,
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46,
112,
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98,
10,
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57... | {
"complex_dir": "1433B_HUMAN_1_240_pep_0",
"ligand_original_name": "2bq0_A_rec_5f74_amp_lig_it1_it2_tt_docked.sdf.gz",
"pair_idx": 0,
"receptor_path": "1433B_HUMAN_1_240_pep_0/2bq0_A_rec.pdb",
"source_type": "cdonly"
} | 0000000 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[
95,
95,
50,
98,
113,
48,
95,
65,
95,
114,
101,
99,
95,
53,
102,
55,
52,
95,
97,
109,
112,
95,
108,
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103,
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116,
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111,
99,
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112,
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32,
50,
57,
32,
51,
49,
32,
... | {
"complex_dir": "1433B_HUMAN_1_240_pep_0",
"ligand_original_name": "2bq0_A_rec_5f74_amp_lig_it1_tt_docked.sdf.gz",
"pair_idx": 1,
"receptor_path": "1433B_HUMAN_1_240_pep_0/2bq0_A_rec.pdb",
"source_type": "cdonly"
} | 0000001 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
"X18yYnEwX0FfcmVjXzVmNzRfYW1wX2xpZ19pdDJfZG9ja2VkLnBkYgoKCiAyOSAzMSAgMCAgMCAgMCAgMCAgMCAgMCAgMCAgMDk(...TRUNCATED) | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"2bq0_A_rec_5f74_amp_lig_it2_tt_dock(...TRUNCATED) | 0000002 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
"X18yYnEwX0FfcmVjXzVmNzRfYW1wX2xpZ19kb2NrZWQucGRiCgoKIDI5IDMxICAwICAwICAwICAwICAwICAwICAwICAwOTk5IFY(...TRUNCATED) | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"2bq0_A_rec_5f74_amp_lig_tt_docked.s(...TRUNCATED) | 0000003 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
"X18yYnEwX0FfcmVjXzVmNzRfYW1wX2xpZ19taW4ucGRiCgoKIDI5IDMxICAwICAwICAwICAwICAwICAwICAwICAwOTk5IFYyMDA(...TRUNCATED) | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"2bq0_A_rec_5f74_amp_lig_tt_min.sdf.(...TRUNCATED) | 0000004 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[] | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"#-0.0106","pair_idx":5,"receptor_pa(...TRUNCATED) | 0000005 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[] | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"#-0.0722","pair_idx":6,"receptor_pa(...TRUNCATED) | 0000006 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[] | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"#-0.2354","pair_idx":7,"receptor_pa(...TRUNCATED) | 0000007 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[] | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"#-0.3812","pair_idx":8,"receptor_pa(...TRUNCATED) | 0000008 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
[] | {"complex_dir":"1433B_HUMAN_1_240_pep_0","ligand_original_name":"#-0.5129","pair_idx":9,"receptor_pa(...TRUNCATED) | 0000009 | hf://datasets/kohbanye/crossdocked2020@8361e55b96939a57b7ad27e04b3b5bcb09f87f93/ligands/000000.tar |
End of preview. Expand in Data Studio
CrossDocked2020
Pre-processed CrossDocked2020 dataset containing raw receptor PDB and ligand SDF.gz files, organized for efficient loading.
Dataset Summary
- Unique pairs: 25,092,018
- Unique receptor PDB files: 24,533
- Source types: cdonly, it0, it2_redocked
- Fold splits: 3 folds (0, 1, 2) per source type category
Repository Structure
receptors/ Unique receptor PDB files in tar.gz archives
ligands/ Ligand SDF.gz files in tar shards (WebDataset-compatible)
manifest.parquet Pair index with metadata and fold split info
Ligand Tar Shard Format
Each shard is a tar file containing pairs of files per sample:
{pair_idx:07d}.sdf.gz— original ligand SDF.gz (all conformers){pair_idx:07d}.json— metadata (receptor_path, complex_dir, source_type)
Manifest Schema
| Column | Type | Description |
|---|---|---|
| pair_idx | uint32 | Global unique pair ID |
| complex_dir | string | Complex directory name |
| receptor_pdb | string | Receptor PDB filename |
| ligand_sdf_gz | string | Ligand SDF.gz filename |
| source_type | string | cdonly / it0 / it2_redocked |
| shard_idx | uint16 | Ligand shard number |
| label | int8 | Types file label (0/1) |
| score1 | float32 | Types file score 1 |
| score2 | float32 | Types file score 2 |
| {cat}_fold{n} | string | "train" / "test" per category and fold |
Original Source
Paul G. Francoeur, Tomohide Masuda, Jocelyn Sunseri, Andrew Jia, Richard B. Iovanisci, Ian Snyder, David R. Koes. J. Chem. Inf. Model. 2020, 60(9), p.4200–4215.
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