Skip to content

Commit af89bfc

Browse files
davidfarinajrrwest
authored andcommitted
swap labels for 1,2_xy_interchange reaction family
1 parent cc23b71 commit af89bfc

File tree

1 file changed

+5
-0
lines changed

1 file changed

+5
-0
lines changed

rmgpy/data/kinetics/family.py

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1430,6 +1430,11 @@ def apply_recipe(self, reactant_structures, forward=True, unique=True, relabel_a
14301430
if atom.label != '':
14311431
atom_labels[atom.label] = atom
14321432

1433+
if label in ('1,2_xy_interchange'):
1434+
# Labels for nodes are swapped
1435+
atom_labels['*1'].label = '*4'
1436+
atom_labels['*4'].label = '*1'
1437+
14331438
if label in ('h_abstraction','f_abstraction','cl_abstraction','br_abstraction'):
14341439
# '*2' is the H that migrates
14351440
# it moves from '*1' to '*3'

0 commit comments

Comments
 (0)