Generate PDB files

app.py

@@ -1,13 +1,22 @@
+import os
 import gradio as gr
 
 import torch
 from foldingdiff import sampling
+from foldingdiff import angles_and_coords as ac
 
 def sample_at_length(l:int, seed:int):
+    """
+    Sample a single structure at the given length
+    """
     torch.manual_seed(seed)
     l = int(l)
-    s = sampling.sample_simple("wukevin/foldingdiff_cath", n=1, sweep_lengths=(l, l+1))
-    return s[0]
+    s = sampling.sample_simple("wukevin/foldingdiff_cath", n=1, sweep_lengths=(l, l+1))[0]
+    # Create a PDB file
+    outdir = os.path.join(os.getcwd(), "output")
+    os.makedirs(outdir, exist_ok=True)
+    pdb_file = ac.create_new_chain_nerf(os.path.join(outdir, "generated.pdb"), s)
+    return s, pdb_file
 
 interface = gr.Interface(
     fn=sample_at_length,
@@ -15,6 +24,9 @@ interface = gr.Interface(
         gr.Number(value=55, label="Protein backbone length to generate", show_label=True, precision=0),
         gr.Number(value=8964, label="Random seed", show_label=True, precision=0),
     ],
-    outputs=gr.Dataframe(),
+    outputs=[
+        gr.Dataframe(label="Generated angles defining structure"),
+        gr.File(label="Generated structure in PDB format (cartesian coordinates)"),
+    ],
 )
 interface.launch()