Create app.py

app.py

@@ -0,0 +1,64 @@
+import os
+import json
+import google.generativeai as genai
+import gradio as gr
+
+# Configure the Gemini API
+genai.configure(api_key=os.environ["GEMINI_API_KEY"])
+
+# Generation configuration
+generation_config = {
+    "temperature": 1,
+    "top_p": 0.95,
+    "top_k": 64,
+    "max_output_tokens": 8192,
+    "response_mime_type": "text/plain",
+}
+
+# Define the model
+model = genai.GenerativeModel(
+    model_name="gemini-1.5-flash",
+    generation_config=generation_config,
+)
+
+# Function to generate substeps recursively
+def generate_substeps(reactants, products):
+    prompt = f"Given reactants: {reactants} and products: {products}, break down the reaction mechanism into simple steps and provide in JSON format."
+    
+    chat_session = model.start_chat(history=[])
+    response = chat_session.send_message(prompt)
+    
+    # Extract the JSON output
+    try:
+        steps = json.loads(response.text)
+    except json.JSONDecodeError:
+        steps = {"error": "Failed to decode JSON from Gemini response."}
+    
+    # Recursively break down each step if possible
+    for step in steps:
+        step_reactants = steps[step][0]  # reactants in this step
+        step_products = steps[step][1]   # products in this step
+        reason = steps[step][2]          # reason in this step
+        
+        if reason != "found through experiment":
+            substeps = generate_substeps(step_reactants, step_products)
+            steps[step].append({"substeps": substeps})
+    
+    return steps
+
+# Gradio interface
+def process_reaction(reactants, products):
+    steps = generate_substeps(reactants, products)
+    return json.dumps(steps, indent=4)
+
+# Create the Gradio interface
+iface = gr.Interface(
+    fn=process_reaction,
+    inputs=[gr.Textbox(label="Reactants (comma-separated)"), gr.Textbox(label="Products (comma-separated)")],
+    outputs="json",
+    title="Chemistry Rationalizer",
+    description="Break down a reaction mechanism into recursive steps."
+)
+
+if __name__ == "__main__":
+    iface.launch()