Update README.md

README.md

@@ -140,6 +140,29 @@ then, from within python load the datasets library
    
 and load one of the `Molecule3D` datasets, e.g.,
 
+    >>> Molecule3D = datasets.load_dataset('maomlab/Molecule3D', name = 'Molecule3D_random_split')
+    README.md: 100%  4.95k/4.95k [00:00<00:00, 559kB/s]
+    Generating train split: 100%  2339788/2339788 [00:34<00:00, 85817.85 examples/s]
+    Generating test split: 100%  779930/779930 [00:15<00:00, 96660.33 examples/s]
+    Generating validation split:  100% 779929/779929 [00:09<00:00, 79064.99 examples/s]
+
+and inspecting the dataset
+
+    >>> Molecule3D
+    DatasetDict({
+    train: Dataset({
+        features: ['index', 'SMILES', 'sdf', 'cid', 'dipole x', 'dipole y', 'dipole z', 'homo', 'lumo', 'homolumogap', 'scf energy'],
+        num_rows: 2339788
+    })
+    test: Dataset({
+        features: ['index', 'SMILES', 'sdf', 'cid', 'dipole x', 'dipole y', 'dipole z', 'homo', 'lumo', 'homolumogap', 'scf energy'],
+        num_rows: 779930
+    })
+    validation: Dataset({
+        features: ['index', 'SMILES', 'sdf', 'cid', 'dipole x', 'dipole y', 'dipole z', 'homo', 'lumo', 'homolumogap', 'scf energy'],
+        num_rows: 779929
+    })
+}) 
 
 ## Citation
 @misc{https://doi.org/10.48550/arxiv.2110.01717,