Upload dataset

README.md

@@ -11,26 +11,18 @@ size_categories:
 tags:
 - drug discovery
 - bioassay
-dataset_summary: >-
-  A comprehensive disease and target-based dataset with 1.4 million molecules and 600 assays,
-  collected from PubChem to accelerate molecular machine learning for better
-  drug discovery.
-citation: |-
-  @article{KeshavarziArshadi2022,
-   title = {MolData,  a molecular benchmark for disease and target based machine learning},
-   volume = {14},
-   ISSN = {1758-2946},
-   url = {http://dx.doi.org/10.1186/s13321-022-00590-y},
-   DOI = {10.1186/s13321-022-00590-y},
-   number = {1},
-   journal = {Journal of Cheminformatics},
-   publisher = {Springer Science and Business Media LLC},
-   author = {Keshavarzi Arshadi,  Arash and Salem,  Milad and Firouzbakht,  Arash and Yuan,  Jiann Shiun},
-   year = {2022},
-   month = mar 
-  }
+dataset_summary: A comprehensive disease and target-based dataset with 1.4 million
+  molecules and 600 assays, 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\
+  \ number = {1},\n journal = {Journal of Cheminformatics},\n publisher = {Springer\
+  \ Science and Business Media LLC},\n author = {Keshavarzi Arshadi,  Arash and Salem,\
+  \  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
@@ -40,10 +32,33 @@ dataset_info:
     dtype: string
   - name: AID
     dtype: string
-  - name: 'Y'
+  - name: Y
+    dtype: int64
+    description: 'Binary classification (0/1)   '
+  splits:
+  - name: train
+    num_bytes: 12634275804
+    num_examples: 138547273
+  - name: test
+    num_bytes: 1578698654
+    num_examples: 17069726
+  - name: validation
+    num_bytes: 1254512486
+    num_examples: 12728449
+  download_size: 5293486933
+  dataset_size: 15467486944
+- config_name: default
+  features:
+  - name: SMILES
+    dtype: string
+  - name: PUBCHEM_CID
+    dtype: int64
+  - name: split
+    dtype: string
+  - name: AID
+    dtype: string
+  - name: Y
     dtype: int64
-    description: >-
-        Binary classification (0/1)   
   splits:
   - name: train
     num_bytes: 12634275804
@@ -65,6 +80,14 @@ configs:
     path: MolData/test-*
   - split: validation
     path: MolData/validation-*
+- config_name: default
+  data_files:
+  - split: train
+    path: data/train-*
+  - split: test
+    path: data/test-*
+  - split: validation
+    path: data/validation-*
 ---
 
 # MolData

data/test-00000-of-00004.parquet

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data/test-00001-of-00004.parquet

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