Update README.md

README.md

@@ -18,4 +18,13 @@ tags:
 - SMILES
 task_categories: []
 task_ids: []
----
+---
+
+### dataset description
+We downloaded PubChem-10m dataset from [here](https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/pubchem_10m.txt.zip) and canonicalized it using RDKit. And we removed some SMILES that cannot be read by RDKit.
+We used the following function to canonicalize the data.
+
+from rdkit import Chem
+def canonicalize(mol):
+    mol = Chem.MolToSmiles(Chem.MolFromSmiles(mol),True)
+    return mol