Update README.md

README.md

@@ -22,4 +22,29 @@ dataset_info:
   download_size: 110659389
   dataset_size: 872969895.9256648
 ---
-# From [jglaser/binding_affinity](https://huggingface.co/datasets/jglaser/binding_affinity), converted to SELFIES
+# From the [jglaser/binding_affinity](https://huggingface.co/datasets/jglaser/binding_affinity) database, converted to SELFIES
+
+Steps to prepare the database:
+
+1. Download the jglaser/binding_affinity database
+
+```python
+from datasets import load_dataset
+
+binding_data = load_dataset('parquet', split='train', data_files="https://huggingface.co/datasets/jglaser/binding_affinity/resolve/main/data/all_512.parquet")
+```
+
+2. Convert SMILES to [SELFIES](https://github.com/aspuru-guzik-group/selfies)
+
+```python
+import selfies
+
+def smiles_to_selfies(dataset):
+  try:
+    return {"selfies": selfies.encoder(dataset["smiles_can"])}
+  except selfies.EncoderError:
+    return {"selfies": None}
+
+binding_data = binding_data.map(smiles_to_selfies)
+binding_data = binding_data.filter(lambda dataset: dataset["selfies"] != None)
+```