Update README.md

README.md

@@ -39,7 +39,25 @@ configs:
   - split: test
     path: B3DB_classification/test.csv
   - split: train
-    path: B3DB_classification/train.csv
+    path: B3DB_classification/train.csv    
+- config_name: B3DB_classification_extended
+  data_files:
+  - split: test
+    path: B3DB_classification_extended/test.csv
+  - split: train
+    path: B3DB_classification_extended/train.csv
+- config_name: B3DB_regression
+  data_files:
+  - split: test
+    path: B3DB_regression/test.csv
+  - split: train
+    path: B3DB_regression/train.csv       
+- config_name: B3DB_regression_extended
+  data_files:
+  - split: test
+    path: B3DB_regression_extended/test.csv
+  - split: train
+    path: B3DB_regression_extended/train.csv      
 dataset_info:
 - config_name: B3DB_classification
   features:
@@ -83,11 +101,6 @@ dataset_info:
       num_bytes: 218640
       num_examples: 1951
 - config_name: B3DB_classification_extended
-  data_files:
-  - split: test
-    path: B3DB_classification/test.csv
-  - split: train
-    path: B3DB_classification/train.csv
   splits:
     - name: train
       num_bytes: 76221824
@@ -96,6 +109,33 @@ dataset_info:
       num_bytes: 25394344
       num_examples: 1951
 - config_name: B3DB_regression
+  features:    
+    - name: "NO."
+      dtype: int64
+    - name: "compound_name"
+      dtype: string
+    - name: "IUPAC_name"
+      dtype: string
+    - name: "SMILES"
+      dtype: string
+    - name: "CID"
+      dtype: string
+    - name: "logBB"
+      dtype: float64
+    - name: "Inchi"
+      dtype: string
+    - name: "reference"
+      dtype: string
+    - name: "smiles_result"
+      dtype: string
+    - name: "group"
+      dtype: string
+    - name: "comments"
+      dtype: float64
+    - name: "ClusterNo"
+      dtype: int64
+    - name: "MolCount"
+      dtype: int64      
   splits:
     - name: train
       num_bytes: 82808
@@ -110,9 +150,7 @@ dataset_info:
       num_examples: 795
     - name: test
       num_bytes: 3423336
-      num_examples: 263      
-
-      
+      num_examples: 263
 ---
 
 # Blood-Brain Barrier Database (B3DB)