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README.md

@@ -1,6 +1,6 @@
 ---
 dataset_info:
-  config_name: Molecule3D_random_split
+- config_name: Molecule3D_random_split
   features:
   - name: index
     dtype: int64
@@ -36,6 +36,42 @@ dataset_info:
     num_examples: 779903
   download_size: 1881829100
   dataset_size: 5293035693
+- config_name: Molecule3D_scaffold_split
+  features:
+  - name: index
+    dtype: int64
+  - name: SMILES
+    dtype: string
+  - name: sdf
+    dtype: string
+  - name: cid
+    dtype: int64
+  - name: dipole x
+    dtype: float64
+  - name: dipole y
+    dtype: float64
+  - name: dipole z
+    dtype: float64
+  - name: homo
+    dtype: float64
+  - name: lumo
+    dtype: float64
+  - name: Y
+    dtype: float64
+  - name: scf energy
+    dtype: float64
+  splits:
+  - name: train
+    num_bytes: 3066815311
+    num_examples: 2339742
+  - name: validation
+    num_bytes: 1095660967
+    num_examples: 779925
+  - name: test
+    num_bytes: 1130559415
+    num_examples: 779859
+  download_size: 1867676945
+  dataset_size: 5293035693
 configs:
 - config_name: Molecule3D_random_split
   data_files:
@@ -45,4 +81,12 @@ configs:
     path: Molecule3D_random_split/test-*
   - split: validation
     path: Molecule3D_random_split/validation-*
+- config_name: Molecule3D_scaffold_split
+  data_files:
+  - split: train
+    path: Molecule3D_scaffold_split/train-*
+  - split: validation
+    path: Molecule3D_scaffold_split/validation-*
+  - split: test
+    path: Molecule3D_scaffold_split/test-*
 ---