Upload dataset

README.md

@@ -7,6 +7,14 @@ tags:
 - blood-brain-barrier
 - graph-neural-network
 configs:
+- config_name: classification
+  data_files:
+  - split: train
+    path: classification/train-*
+  - split: validation
+    path: classification/validation-*
+  - split: test
+    path: classification/test-*
 - config_name: regression
   data_files:
   - split: train
@@ -16,7 +24,29 @@ configs:
   - split: test
     path: regression/test-*
 dataset_info:
-  config_name: regression
+- config_name: classification
+  features:
+  - name: SMILES
+    dtype: string
+  - name: label
+    dtype: int64
+  - name: InChI_Key
+    dtype: string
+  - name: scaffold
+    dtype: string
+  splits:
+  - name: train
+    num_bytes: 1040685
+    num_examples: 7593
+  - name: validation
+    num_bytes: 106674
+    num_examples: 727
+  - name: test
+    num_bytes: 136667
+    num_examples: 942
+  download_size: 515702
+  dataset_size: 1284026
+- config_name: regression
   features:
   - name: SMILES
     dtype: string

classification/test-00000-of-00001.parquet

@@ -0,0 +1,3 @@
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+oid sha256:0ec53f37aa929a167bc17efb0dc8fb416a2aff384815182067fbdbc72934d04d
+size 54986

classification/train-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7d319f0b680fdd7474ab65db4f1eab79dabd9877537d2a9a99ffdb539a204f8f
+size 413338

classification/validation-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8ae56d6a97fb2182b9d0aa191023b3f44f3cd0d30910e26164a048ab1e3f4967
+size 47378