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4a6dbf044d34d11c5697ff9b73a6b2376c005f8f..0000000000000000000000000000000000000000 --- a/MolData/validation-00001-of-00003.parquet +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:3818db8b2428146dd2d6f53393b2832ba9896ee7bf134d7038836131641b1636 -size 138671821 diff --git a/MolData/validation-00002-of-00003.parquet b/MolData/validation-00002-of-00003.parquet deleted file mode 100644 index 3884b3bca406a827ee66ecf86687e1d38482e8d2..0000000000000000000000000000000000000000 --- a/MolData/validation-00002-of-00003.parquet +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:b69fd6bbc97b9c24aefdae5c0ad480d1059871bd528de9735170e2f7cade65f3 -size 137645086 diff --git a/README.md b/README.md index 729f7d7486555993c919b5a4fa6400124c4ac555..4b66c8457470b7c52fd9ccda2d13686cc220397b 100644 --- a/README.md +++ b/README.md @@ -11,8 +11,10 @@ size_categories: tags: - drug discovery - bioassay -dataset_summary: A comprehensive disease and target-based dataset with roughly 170 million drug screening results from 1.4 million - unique molecules and 600 assays which are collected from PubChem to accelerate molecular machine learning for better drug discovery. +dataset_summary: A comprehensive disease and target-based dataset with roughly 170 + million drug screening results from 1.4 million unique molecules and 600 assays + which are collected from PubChem to accelerate molecular machine learning for better + drug discovery. citation: "@article{KeshavarziArshadi2022,\n title = {MolData, a molecular benchmark\ \ for disease and target based machine learning},\n volume = {14},\n ISSN = {1758-2946},\n\ \ url = {http://dx.doi.org/10.1186/s13321-022-00590-y},\n DOI = {10.1186/s13321-022-00590-y},\n\ @@ -21,31 +23,28 @@ citation: "@article{KeshavarziArshadi2022,\n title = {MolData, a molecular benc \ Milad and Firouzbakht, Arash and Yuan, Jiann Shiun},\n year = {2022},\n month\ \ = mar \n}" dataset_info: -- config_name: MolData + config_name: MolData features: - name: SMILES dtype: string - name: PUBCHEM_CID dtype: int64 - - name: split - dtype: string - - name: AID + - name: PUBCHEM_AID dtype: string - name: Y dtype: int64 - description: 'Binary classification (0/1) ' splits: - name: train - num_bytes: 12634275804 + num_bytes: 10140424890 num_examples: 138547273 - name: test - num_bytes: 1578698654 + num_bytes: 1288513312 num_examples: 17069726 - name: validation - num_bytes: 1254512486 + num_bytes: 961758159 num_examples: 12728449 - download_size: 5293486933 - dataset_size: 15467486944 + download_size: 5262157307 + dataset_size: 12390696361 configs: - config_name: MolData data_files: