read user graph

rnamigos_launcher.py

 import os
 import pickle
+import json
 
 import networkx as nx
 
@@ -9,22 +10,34 @@ from fp2lig import *
 
 
 def launch(pdb_path, library_path, n_hits=30, run='rnamigos-ismb'):
+    """
+        MASTER launcher.
+    """
+
+    ,_ext = os.path.splittext(pdb_path)
+
+    if ext == '.cif':
+        print(f"launcher path {pdb_path}")
+        G = get_graph(pdb_path)
+    elif ext == '.json':
+        with open(pdb_path) as f:
+            data = json.load(f)
+            G = nx.node_link_data(data)
+    else:
+        raise ValueError, "Invalid input file type."
 
-    print(f"launcher path {pdb_path}")
-    G = get_graph(pdb_path)
-    # G = nx.read_gpickle(os.path.join("static", "samples", "1aju_arg.nx"))
     print("LOADING MODEL")
     run = 'ismb-tune_0'
     model, meta = load_model(run)
     fp_pred,_ = inference_on_graph(model, G, meta['edge_map'])
 
     print("LOADING LIBRARY")
-    library = pickle.load(open(os.path.join("static", "libraries", "pdb_rna.p"), 'rb'))
+    # library = pickle.load(open(os.path.join("static", "libraries", "pdb_rna.p"), 'rb'))
 
-    # if library_path is None:
-        # library = pickle.load(open(os.path.join("static", "library", "all_rna_pdb.p"), 'rb'))
-    # else:
-        # library = smiles_to_library(library_path)
+    if library_path is None:
+        library = pickle.load(open(os.path.join("static", "library", "all_rna_pdb.p"), 'rb'))
+    else:
+        library = smiles_to_library(library_path)
 
     fp_pred = fp_pred.detach().numpy() > 0.5
     print("SCREENING LIBRARY")