Update README.md

README.md

@@ -25,104 +25,82 @@ citation: >-
 size_categories:
 - 1K<n<10K
 config_names:
-- Cog_Neg
-- Irrit_Neg
+- AqSolDB
 configs:
-- config_name: Cog_Neg
+- config_name: AqSolDB
   data_files:
   - split: test
-    path: Cog_Neg/test.csv
+    path: AqSolDB/test.csv
   - split: train
-    path: Cog_Neg/train.csv
-- config_name: Irrit_Neg
-  data_files:
-  - split: test
-    path: Irrit_Neg/test.csv
-  - split: train
-    path: Irrit_Neg/train.csv   
+    path: AqSolDB/train.csv
 dataset_info:
-- config_name: Cog_Neg
-  features:
-    - name: "Name"
-      dtype: string
-    - name: "Synonym"
-      dtype: float64
-    - name: "CAS RN"
+- config_name: AqSolDB
+  features:    
+    - name: "ID"
       dtype: string
-    - name: "GHS"
-      dtype:
-        class_label:
-          names:
-            0: "NC"
-            1: "Cat 1"
-    - name: "Detailed Page"
-      dtype: string
-    - name: "Evidence"
+    - name: "Name"
       dtype: string
-    - name: "OECD TG 404"
+    - name: "InChI"
       dtype: string
-    - name: "Data Source"
+    - name: "InChIKey"
       dtype: string
-    - name: "Frequency"
-      dtype: int64
     - name: "SMILES"
       dtype: string
-    - name: "SMILES URL"
-      dtype: string
-    - name: "SMILES Source"
-      dtype: string
-    - name: "Canonical SMILES"
-      dtype: string
-    - name: "Split"
-      dtype: string
-  splits:
-    - name: train
-      num_bytes: 196688
-      num_examples: 1755
-    - name: test
-      num_bytes: 20400
-      num_examples: 181
-- config_name: Irrit_Neg
-  features:
-    - name: "Name"
-      dtype: string
-    - name: "Synonym"
+    - name: "Solubility"
       dtype: float64
-    - name: "CAS RN"
-      dtype: string
-    - name: "GHS"
-      dtype:
-        class_label:
-          names:
-            0: "NC"
-            1: "Cat 2"
-    - name: "Detailed Page"
-      dtype: string
-    - name: "Evidence"
-      dtype: string
-    - name: "OECD TG 404"
-      dtype: string
-    - name: "Data Source"
-      dtype: string
-    - name: "Frequency"
+    - name: "SD"
+      dtype: float64
+    - name: "Ocurrences"
       dtype: int64
-    - name: "SMILES"
-      dtype: string
-    - name: "SMILES URL"
-      dtype: string
-    - name: "SMILES Source"
+    - name: "Group"
       dtype: string
-    - name: "Canonical SMILES"
-      dtype: string
-    - name: "Split"
+    - 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: 249776
-      num_examples: 2229
+      num_bytes: 1737344
+      num_examples: 7488
     - name: test
-      num_bytes: 29136
-      num_examples: 259
+      num_bytes: 578736
+      num_examples: 2494
 ---
 
 # Aqueous Solubility Database (AqSolDB)