Update README.md

README.md

@@ -109,3 +109,43 @@ target = np.random.rand(12)
 SMILES=design_from_target (model, tokenizer, target, messages=[]])
 print (SMILES)
 ```
+
+Calculate molecular properties:
+
+```python
+def properties_from_SMILES(
+    model,
+    tokenizer,
+    target,
+    temperature=0.1,
+    top_k=128,
+    top_p=0.9,
+    num_beams=1,
+    repetition_penalty=1.0
+):
+    # Format the target line for molecular property calculation
+    line = f'CalculateMolecularProperties<{target}>'
+    
+    # Initialize messages and add the formatted line
+    messages = [{"role": "user", "content": line}]
+    
+    # Apply chat template with optional tokenization
+    line = tokenizer.apply_chat_template(messages, tokenize=False, add_generation_prompt=True)
+    
+    # Generate response with specified parameters
+    result = generate_response(
+        model,
+        tokenizer,
+        text_input=line,
+        num_return_sequences=1,
+        temperature=temperature,
+        top_k=top_k,
+        top_p=top_p,
+        max_new_tokens=256
+    )[0]
+    
+    # Extract relevant part of the result and convert to float list
+    result = extract_start_and_end(result, start_token='[', end_token=']')
+    return [float(i) for i in result.split(',')]
+```
+