Spaces:
Running
on
L4
Running
on
L4
Update app.py
Browse files
app.py
CHANGED
@@ -79,7 +79,9 @@ def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples)
|
|
79 |
if chain["sdf"]!="" and chain["name"]=="":
|
80 |
raise gr.Error("Sorry, no SDF support yet.")
|
81 |
if "name" in chain.keys() and len(chain["name"])==3:
|
82 |
-
|
|
|
|
|
83 |
elif "smiles" in chain.keys():
|
84 |
sequence_data[entity_type]["smiles"] = chain["smiles"]
|
85 |
else:
|
|
|
79 |
if chain["sdf"]!="" and chain["name"]=="":
|
80 |
raise gr.Error("Sorry, no SDF support yet.")
|
81 |
if "name" in chain.keys() and len(chain["name"])==3:
|
82 |
+
ccd = chain["name"].upper()
|
83 |
+
print("CCD Code", ccd)
|
84 |
+
sequence_data[entity_type]["ccd"] = ccd
|
85 |
elif "smiles" in chain.keys():
|
86 |
sequence_data[entity_type]["smiles"] = chain["smiles"]
|
87 |
else:
|