Improve ddG format

app.py

@@ -6,6 +6,7 @@ from functools import partial
 
 import gradio as gr
 import torch
+import numpy as np
 from Bio.PDB.Polypeptide import protein_letters_3to1
 from biopandas.pdb import PandasPdb
 from colour import Color
@@ -225,6 +226,7 @@ def predict(models, temp_dir, *inputs):
 
     # Create dataframe
     ddg = ddg.detach().numpy().tolist()
+    ddg = np.round(ddg, 3)
     df = list(zip(muts, ddg))
 
     # Create 3DMol plot
@@ -284,7 +286,7 @@ with app:
     # Output GUI
     gr.Markdown("## Predictions")
     df = gr.Dataframe(
-        headers=["Mutation", "ddG"],
+        headers=["Mutation", "ddG [kcal/mol]"],
         datatype=["str", "number"],
         col_count=(2, "fixed"),
     )

requirements.txt

@@ -1,2 +1,2 @@
 ppiformer @ git+https://github.com/anton-bushuiev/ppiformer.git@main
-gradio
+gradio==4.17.0