Update README.md

README.md

@@ -4,24 +4,25 @@ configs:
   data_files: rQM9.parquet
 license: cc-by-4.0
 tags:
-- molecular dynamics
+- chemical discovery
 - materials discovery
 - DFT
-pretty_name: rQM9
+- SDF Data
+pretty_name: rQM9_SDF_Data
 ---
 ### Dataset Name
   
-rQM9  
+rQM9_SDF_Data
 ### Description  
 
-133885 molecular structures from the QM9 with calculated bonds.  
+133885 molecular structures from the QM9 with revised bond and charges in the SDF format.  
   
 Bond information can be gathered from the `metadata` column of the parquet file, a map where the key `bonds` contains the bond indices as they appear in the final rows of an SDF molecule block. If additional charges are present, these are contained under the key `charge_info`.
   
-The original SD file is stored in the directory `original_file`  
+The original SDF file is stored in the directory `original_file`  
   
-The rQM9 SDF file is derived from DeepChem's QM9 dataset and rectifies the original dataset's net-charge discrepancies and invalid bond orders by enforcing correct valency-charge configurations.  
-Nevertheless, a subset of molecules still remain problematic—either failing RDKit sanitization or fragmenting into multiple components.  
+The rQM9 SDF file is derived from DeepChem's QM9 SDF dataset and rectifies the original dataset's net-charge discrepancies and invalid bond orders by enforcing correct valency-charge configurations.  
+Nevertheless, a subset of molecules remains problematic, as they either fail RDKit sanitization or fragment into multiple components.  
 The zero-based indices of these unresolved molecules are provided in a NumPy file in the directory `original_file`.  
  
 ### License