Update app.py

app.py

@@ -73,12 +73,15 @@ def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples)
             representations.append({"model":0, "chain":chain["chain"], "style":"cartoon"})
         if entity_type == "ligand":
             if "sdf" in chain.keys():
-                if chain["sdf"]!="":
-                    raise gr.Error("Sorry no SDF support yet")
-            if "name" in chain.keys():
+                if chain["sdf"]!="" and chain["name"]=="":
+                    raise gr.Error("Sorry, no SDF support yet.")
+            if "name" in chain.keys() and len(chain["name"])==3:
                  sequence_data[entity_type]["ccd"] = chain["name"]
             elif "smiles" in chain.keys():
                  sequence_data[entity_type]["smiles"] = chain["smiles"]
+            else:
+                raise gr.Error("No ligand found, or not in the right format. CCD codes have 3 letters")
+                
                 
             representations.append({"model":0, "chain":chain["chain"], "style":"stick", "color":"greenCarbon"})
 
@@ -130,7 +133,8 @@ with gr.Blocks() as blocks:
 
     gr.Examples([
             ["TOP7",{"chains": [{"class": "protein","sequence": "MGDIQVQVNIDDNGKNFDYTYTVTTESELQKVLNELMDYIKKQGAKRVRISITARTKKEAEKFAAILIKVFAELGYNDINVTFDGDTVTVEGQLEGGSLEHHHHHH","chain": "A"}], "covMods":[]}], 
-            ["ApixacabanBinder", {"chains": [{"class": "protein","sequence": "SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGETLADQIAKAL","chain": "A"}, {"class":"ligand", "smiles":"COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O", "sdf":"","name":"","chain": "B"}], "covMods":[]}] 
+            ["ApixacabanBinderSmiles", {"chains": [{"class": "protein", "msa":True,"sequence": "SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGETLADQIAKAL","chain": "A"}, {"class":"ligand", "smiles":"COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O", "sdf":"","name":"","chain": "B"}], "covMods":[]}] 
+            ["ApixacabanBinderCCD", {"chains": [{"class": "protein","msa":True,"sequence": "SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGETLADQIAKAL","chain": "A"}, {"class":"ligand", "name":"GG2", "sdf":"",chain": "B"}], "covMods":[]}] 
         ],
     inputs = [jobname, inp]     
     )