File size: 3,323 Bytes
af95fc1
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
{
  "chembl_release": "chembl_36",
  "created_at": "2026-03-03T11:56:55.031299+00:00",
  "file_hashes": {
    "assays_sha256": "4b220df37625a4b006bb5232871c956c150648fb7eac0448b17067f76a06b7b5",
    "measurements_sha256": "1c7cb702e7d694f4c4750e139f09280419ec9d5bcd115f9d0311dfe4c2985ade"
  },
  "normalization_rule_version": "v1",
  "pubchem_snapshot_date": "2026-03-01",
  "row_counts": {
    "assays": 3800882,
    "measurements": 323706180
  },
  "source_artifacts": [
    {
      "artifact_id": "pubchem_bioassays_tsv",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "bioassays.tsv.gz",
      "url": "https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/bioassays.tsv.gz"
    },
    {
      "artifact_id": "pubchem_bioactivities_tsv",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "bioactivities.tsv.gz",
      "url": "https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/bioactivities.tsv.gz"
    },
    {
      "artifact_id": "pubchem_aid2uniprot",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "Aid2GeneidAccessionUniProt.gz",
      "url": "https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/Aid2GeneidAccessionUniProt.gz"
    },
    {
      "artifact_id": "pubchem_sid2cidsmiles",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "Sid2CidSMILES.gz",
      "url": "https://ftp.ncbi.nlm.nih.gov/pubchem/Bioassay/Extras/Sid2CidSMILES.gz"
    },
    {
      "artifact_id": "pubchem_cid_smiles",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "CID-SMILES.gz",
      "url": "https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-SMILES.gz"
    },
    {
      "artifact_id": "chembl_sqlite_tar",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "chembl_36_sqlite.tar.gz",
      "url": "https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/chembl_36_sqlite.tar.gz"
    },
    {
      "artifact_id": "chembl_uniprot_map",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "chembl_uniprot_mapping.txt",
      "url": "https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/chembl_uniprot_mapping.txt"
    },
    {
      "artifact_id": "chembl_schema_doc",
      "checksum_type": "md5",
      "checksum_value": "",
      "filename": "schema_documentation.txt",
      "url": "https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/schema_documentation.txt"
    }
  ],
  "training_allowed": true,
  "uniprot_mapping_timestamp": "2026-03-01T00:00:00Z",
  "validation": {
    "activity_label_valid_enum": true,
    "assay_uid_unique": true,
    "canonical_smiles_coverage": 0.9920026457326209,
    "canonical_smiles_coverage_gate": true,
    "description_present_for_training_assays": true,
    "measurement_assay_fk": true,
    "missing_description_training_assays": []
  },
  "version": "v1",
  "public_release": {
    "full_raw_tables_included": true,
    "note": "This public dataset includes the full frozen raw parquet pair together with the prepared compatibility-ranking subset used by the published model.",
    "raw_paths": {
      "assays_parquet": "raw/assays.parquet",
      "measurements_parquet": "raw/measurements.parquet"
    },
    "prepared_subset_path": "prepared/compatibility-ranking"
  }
}