From 091b62ba040bd748323c7927f3b67b25ffffb750 Mon Sep 17 00:00:00 2001 From: Bjarne Kreitz Date: Wed, 4 Dec 2024 23:14:17 -0500 Subject: [PATCH] update adsorbate_conjugate_resonance_structure with double_or_triple function --- rmgpy/molecule/resonance.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index 549e49640a..899e7c2428 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -1216,9 +1216,9 @@ def generate_adsorbate_conjugate_resonance_structures(mol): for atom in mol.vertices: paths = pathfinder.find_adsorbate_conjugate_delocalization_paths(atom) for atom1, atom2, atom3, atom4, atom45, bond12, bond23, bond34, bond45 in paths: - if ((bond12.is_double() or bond12.is_triple()) and + if (bond12.is_double_or_triple() and (bond23.is_single() or bond23.is_double()) and - (bond34.is_double() or bond34.is_triple()) and + bond34.is_double_or_triple() and (bond45.is_single() or bond45.is_double())): bond12.decrement_order() bond23.increment_order()