Error handling for descriptor values

ecrl · Jan 15, 2020 · 853c777 · 853c777
1 parent f2b9ce2
commit 853c777
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/ecnet/tools/project.py b/ecnet/tools/project.py
@@ -76,6 +76,10 @@ def use(self, smiles: list, backend: str = 'padel'):
 
         if backend == 'alvadesc':
             mols = [smiles_to_descriptors(s) for s in smiles]
+            for mol in mols:
+                for key in list(mol.keys()):
+                    if mol[key] == 'na':
+                        mol[key] = 0
         elif backend == 'padel':
             mols = [from_smiles(s) for s in smiles]
         else: