Skip to content

Commit b412bad

Browse files
mjohnson541ssun30
authored andcommitted
handle charge properly in fragment smiles hack
1 parent 0fe092e commit b412bad

1 file changed

Lines changed: 2 additions & 3 deletions

File tree

rmgpy/molecule/fragment.py

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -660,9 +660,8 @@ def to_smiles(self):
660660
substi = Atom(
661661
element=get_element("Si"),
662662
radical_electrons=0,
663-
charge=0,
664-
lone_pairs=3,
665-
)
663+
charge=-3,
664+
lone_pairs=3)
666665
substi.label = element_symbol
667666

668667
for bonded_atom, bond in atom.edges.items():

0 commit comments

Comments
 (0)