debug: specify total charge

choderalab · Nov 30, 2022 · 2a40c5f · 2a40c5f
1 parent f7d4213
commit 2a40c5f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/espaloma_charge/app.py b/espaloma_charge/app.py
@@ -45,5 +45,5 @@ def charge(
     if total_charge is None:
         total_charge = Chem.GetFormalCharge(molecule)
     graph = from_rdkit_mol(molecule)
-    graph = model(graph)
+    graph = model(graph, total_charge=total_charge)
     return graph.ndata["q"].cpu().detach().flatten().numpy()