.

app.py

@@ -85,7 +85,7 @@ smiles_image = Draw.MolToImage(smiles_mol)
 st.image(smiles_image)
 
 
-vdw_surface = surface_points
+vdw_surface = surface 
 max_N_atoms = 60
 max_grid_points = 3143
 max_grid_points - len(vdw_surface)
@@ -120,18 +120,9 @@ batch = psi4_test_batches[batchID]
 mono, dipo = apply_model(DCM1, test_weights, batch, batch_size)
 
 
-# Disable future warnings.
-import warnings
-warnings.simplefilter(action='ignore', category=FutureWarning)
-
-# Initialize PRNGKey for random number generation.
-key = jax.random.PRNGKey(0)
-
-key, rotation_key = jax.random.split(key)
-rotation = e3x.so3.random_rotation(rotation_key)
-
-st.write(rotation)
 
+st.write(dipo)
+st.write(mono)
 #st.write(MessagePassingModel)
 #st.write(test_weights)