Skip to content

Commit 23cc781

Browse files
committed
Note on SetImplicitHCount(0) in to_ob_mol
The default is 0 so I won't call it for efficiency's sake, but this will make sure we don't forget that it's now determined this way by OpenBabel 3
1 parent 35b15b9 commit 23cc781

File tree

1 file changed

+1
-0
lines changed

1 file changed

+1
-0
lines changed

rmgpy/molecule/converter.py

+1
Original file line numberDiff line numberDiff line change
@@ -233,6 +233,7 @@ def to_ob_mol(mol, return_mapping=False):
233233
if atom.element.isotope != -1:
234234
a.SetIsotope(atom.element.isotope)
235235
a.SetFormalCharge(atom.charge)
236+
# a.SetImplicitHCount(0) # the default is 0
236237
ob_atom_ids[atom] = a.GetId()
237238
orders = {1: 1, 2: 2, 3: 3, 4: 4, 1.5: 5}
238239
for atom1 in mol.vertices:

0 commit comments

Comments
 (0)