Add details for the dataset from the github repo readme

README.md

@@ -25,4 +25,52 @@ dataset_info:
       - name: {feature_name_2}    # Example: image
         dtype: {feature_dtype_2}  # Example: image
 ---
-# Dataset Card for Blood-Brain Barrier Database (B3DB)
+
+# Blood-Brain Barrier Database (B3DB)
+
+The [Blood-Brain Barrier Database (B3DB)](https://www.nature.com/articles/s41597-021-01069-5)
+is a large benchmark dataset compiled from 50 published resources
+(as summarized at raw_data/raw_data_summary.tsv) and categorized based on the consistency between
+different experimental references/measurements. This dataset was
+[published in Scientific Data](https://www.nature.com/articles/s41597-021-01069-5) and
+a mirror of the [theochem/B3DB](https://github.com/theochem/B3DB) the official Github repo where it is
+occasionally uploaded with new experimental data. Scientists who would like
+to contribute data should contact the database's maintainers (e.g., by creating a
+[new Issue](https://github.com/theochem/B3DB/issues) in the database).
+
+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.
+
+## Citation
+Please use the following citation in any publication using our *B3DB* dataset:
+
+```md
+@article{Meng_A_curated_diverse_2021,
+author = {Meng, Fanwang and Xi, Yang and Huang, Jinfeng and Ayers, Paul W.},
+doi = {10.1038/s41597-021-01069-5},
+journal = {Scientific Data},
+number = {289},
+title = {A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors},
+volume = {8},
+year = {2021},
+url = {https://www.nature.com/articles/s41597-021-01069-5},
+publisher = {Springer Nature}
+}
+```
+
+## Features of *B3DB*
+
+1. The largest dataset with numerical and categorical values for Blood-Brain Barrier small molecules
+    (to the best of our knowledge, as of February 25, 2021).
+
+2. Inclusion of stereochemistry information with isomeric SMILES with chiral specifications if
+    available. Otherwise, canonical SMILES are used.
+
+3. Characterization of uncertainty of experimental measurements by grouping the collected molecular
+    data records.
+
+4. Extended datasets for numerical and categorical data with precomputed physicochemical properties
+    using [mordred](https://github.com/mordred-descriptor/mordred).
+
+