Update README.md

README.md

@@ -24,4 +24,72 @@ configs:
     path: AqSolDB/test.csv
   - split: train
     path: AqSolDB/train.csv
+dataset_info:
+- config_name: AqSolDB
+  features:    
+    - name: "ID"
+      dtype: string
+    - name: "Name"
+      dtype: string
+    - name: "InChI"
+      dtype: string
+    - name: "InChIKey"
+      dtype: string
+    - name: "SMILES"
+      dtype: string
+    - name: "Solubility"
+      dtype: float64
+    - name: "SD"
+      dtype: float64
+    - name: "Ocurrences"
+      dtype: int64
+    - name: "Group"
+      dtype: string
+    - name: "MolWt"
+      dtype: float64
+    - name: "MolLogP"
+      dtype: float64
+    - name: "MolMR"
+      dtype: float64
+    - name: "HeavyAtomCount"
+      dtype: float64
+    - name: "NumHAcceptors"
+      dtype: float64
+    - name: "NumHDonors"
+      dtype: float64
+    - name: "NumHeteroatoms"
+      dtype: float64
+    - name: "NumRotatableBonds"
+      dtype: float64
+    - name: "NumValenceElectrons"
+      dtype: float64
+    - name: "NumAromaticRings"
+      dtype: float64
+    - name: "NumSaturatedRings"
+      dtype: float64
+    - name: "NumAliphaticRings"
+      dtype: float64
+    - name: "RingCount"
+      dtype: float64
+    - name: "TPSA"
+      dtype: float64
+    - name: "LabuteASA"
+      dtype: float64
+    - name: "BalabanJ"
+      dtype: float64
+    - name: "BertzCT"
+      dtype: float64
+    - name: "ClusterNo"
+      dtype: int64
+    - name: "MolCount"
+      dtype: int64
+    - name: "group"
+      dtype: string
+  splits:
+    - name: train
+      num_bytes: 1737344
+      num_examples: 7488
+    - name: test
+      num_bytes: 578736
+      num_examples: 2494
 ---