Handle charged atoms in smiles generation

xchem · Oct 23, 2023 · 6f4e5f3 · 6f4e5f3
1 parent 221786f
commit 6f4e5f3
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/xchemalign/xchemalign/aligner.py b/xchemalign/xchemalign/aligner.py
@@ -319,6 +319,7 @@ def _perform_alignments(self, meta):
         else:
             assemblies = _load_assemblies(fs_model.assemblies, self.assemblies_file)
 
+
         # # Get xtalforms
         if source_fs_model:
             xtalforms: dict[str, dt.XtalForm] = _load_xtalforms(source_fs_model.xtalforms, self.xtalforms_file)