Add RedDB-multimodal config via script

README.md

@@ -410,6 +410,70 @@ dataset_info:
     num_examples: 11440
   download_size: 186676107
   dataset_size: 949951559.45
+- config_name: RedDB-multimodal
+  features:
+  - name: IMAGE
+    dtype: image
+  - name: template
+    dtype: string
+  - name: template_original
+    dtype: string
+  - name: SMILES
+    dtype: string
+  - name: SMILES_ORIGINAL
+    dtype: string
+  - name: SELFIES
+    dtype: string
+  - name: InChI
+    dtype: string
+  - name: IUPAC
+    dtype: string
+  - name: split
+    dtype: string
+  - name: 'Unnamed: 0'
+    dtype: int64
+  - name: solubilityAqSolPred
+    dtype: float64
+  - name: molecularSurface
+    dtype: float64
+  - name: reactionFieldEnergy
+    dtype: float64
+  - name: solventAccessSurface
+    dtype: float64
+  - name: cavityEnergy
+    dtype: float64
+  - name: gasEnergy
+    dtype: float64
+  - name: gasHomo
+    dtype: float64
+  - name: gasLumo
+    dtype: float64
+  - name: solutionEnergy
+    dtype: float64
+  - name: solutionHomo
+    dtype: float64
+  - name: solutionLumo
+    dtype: float64
+  - name: nuclearRepulsionEnergy
+    dtype: float64
+  - name: optGasEnergy
+    dtype: float64
+  - name: optGasHomo
+    dtype: float64
+  - name: optGasLumo
+    dtype: float64
+  splits:
+  - name: train
+    num_bytes: 6491683733.43
+    num_examples: 350389
+  - name: validation
+    num_bytes: 1461249.0
+    num_examples: 117
+  - name: test
+    num_bytes: 108879.0
+    num_examples: 13
+  download_size: 582819881
+  dataset_size: 6493253861.43
 - config_name: SIDER-multimodal
   features:
   - name: IMAGE
@@ -2071,6 +2135,14 @@ configs:
     path: MUV_859-multimodal/train-*
   - split: test
     path: MUV_859-multimodal/test-*
+- config_name: RedDB-multimodal
+  data_files:
+  - split: train
+    path: RedDB-multimodal/train-*
+  - split: validation
+    path: RedDB-multimodal/validation-*
+  - split: test
+    path: RedDB-multimodal/test-*
 - config_name: SIDER-multimodal
   data_files:
   - split: train

RedDB-multimodal/test-00000-of-00001.parquet

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