add py

app.py

@@ -1,7 +1,74 @@
 import gradio as gr
+import os
+from gradio_molecule3d import Molecule3D
+from boltz.main_test import predict  # Import your predict function
 
-def greet(name):
-    return "Hello " + name + "!!"
+# Example Molecule3D representation settings
+reps = [
+    {
+        "model": 0,
+        "chain": "",
+        "resname": "",
+        "style": "stick",
+        "color": "whiteCarbon",
+        "residue_range": "",
+        "around": 0,
+        "byres": False,
+        "visible": False
+    }
+]
+
+# Your prediction function
+def run_prediction(input_file):
+    # Assuming `input_file` is a Gradio `File` object
+    data = input_file.name  # Get the path to the uploaded .fasta file
+    out_dir = "/predict"  # Set your output directory
+    cache = "~/.boltz"
+    accelerator = "cpu"
+    sampling_steps = 200
+    diffusion_samples = 1
+    output_format = "pdb"
+
+    # Call your original predict function
+    predict(
+        data=data,
+        out_dir=out_dir,
+        cache=cache,
+        checkpoint=checkpoint,
+        devices=devices,
+        accelerator=accelerator,
+        recycling_steps=recycling_steps,
+        sampling_steps=sampling_steps,
+        diffusion_samples=diffusion_samples,
+        output_format=output_format,
+        num_workers=num_workers,
+        override=override,
+    )
+
+    # Fetch the generated PDB file
+    output_pdb_path = os.path.join(out_dir, "output.pdb")
+    if os.path.exists(output_pdb_path):
+        print("Generated PDB file found:", output_pdb_path)
+        return output_pdb_path  # Return the path for Molecule3D to load
+    else:
+        print("Generated PDB file not found")
+        return None
+
+# Gradio interface setup
+with gr.Blocks() as demo:
+    gr.Markdown("# Molecule3D - Upload a .fasta File for Prediction")
+
+    # Input: File upload component for .fasta files
+    inp = gr.File(label="Upload a .fasta File", file_types=[".fasta"])
+
+    # Output: Molecule3D component for rendering the generated PDB file
+    out = Molecule3D(label="Generated Molecule", reps=reps)
+
+    btn = gr.Button("Predict")
+    
+    # Connect the button click to the prediction function
+    btn.click(run_prediction, inputs=inp, outputs=out)
+
+if __name__ == "__main__":
+    demo.launch()
 
-demo = gr.Interface(fn=greet, inputs="text", outputs="text")
-demo.launch()

boltz

@@ -0,0 +1 @@
+Subproject commit 6d2f537957a232eadfea569ab95374205e61bbc6