Update README.md

README.md

@@ -18,4 +18,17 @@ tags:
 - SMILES
 task_categories: []
 task_ids: []
----
+---
+
+### dataset description
+We downloaded ZINC dataset from [here](https://zinc15.docking.org/) and canonicalized it.
+We used the following function to canonicalize the data and removed some SMILES that cannot be read by RDKit.
+    
+```python:
+from rdkit import Chem
+def canonicalize(mol):
+    mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True)
+    return mol 
+```
+
+We randomly split the preprocessed data into train and validation. The ratio is 9 : 1.