Update README.md

README.md

@@ -93,12 +93,51 @@ A subset of the molecules in B3DB has numerical `logBB` values (1058 compounds),
 while the whole dataset has categorical (`BBB+` or `BBB-`) BBB permeability labels
 (7807 compounds). Some physicochemical properties of the molecules are also provided.
 
+
+## Usage
+Each subset can be loaded into python using the Huggingface [datasets](https://huggingface.co/docs/datasets/index) library.
+First, from the commandline install the datasets package
+
+    $ pip install datasets
+
+then, from within python load the datasets library
+
+    >>> import datasets
+   
+and load one of the `B3DB` datasets, e.g.,
+
+    >>> B3DB_classification = datasets.load_dataset("maomlab/B3DB", name = "B3DB_classification")
+    Downloading readme: 100%|████████████████████████| 4.40k/4.40k [00:00<00:00, 1.35MB/s]
+    Downloading data: 100%|██████████████████████████| 680k/680k [00:00<00:00, 946kB/s]
+    Downloading data: 100%|██████████████████████████| 2.11M/2.11M [00:01<00:00, 1.28MB/s]
+    Generating test split: 100%|█████████████████████| 1951/1951 [00:00<00:00, 20854.95 examples/s]
+    Generating train split: 100%|████████████████████| 5856/5856 [00:00<00:00, 144260.80 examples/s]
+
+and inspecting the loaded dataset
+
+    >>> B3DB_classification
+    B3DB_classification
+    DatasetDict({
+      test: Dataset({
+         features: ['NO.', 'compound_name', 'IUPAC_name', 'SMILES', 'CID', 'logBB', 'BBB+/BBB-', 'Inchi', 'threshold', 'reference', 'group', 'comments', 'ClusterNo', 'MolCount'],
+         num_rows: 1951
+      })
+      train: Dataset({
+          features: ['NO.', 'compound_name', 'IUPAC_name', 'SMILES', 'CID', 'logBB', 'BBB+/BBB-', 'Inchi', 'threshold', 'reference', 'group', 'comments', 'ClusterNo', 'MolCount'],
+          num_rows: 5856
+      })
+    })
+
+
 ## Data splits
 The original B3DB dataset does not define splits, so here we have used the `Realistic Split` method described
 in [(Martin et al., 2018)](https://doi.org/10.1021/acs.jcim.7b00166).
 
 
 
+
+
+
 ## Citation
 Please use the following citation in any publication using our *B3DB* dataset: