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Check for adsorbates in resonance structure generation #2717

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Check for adsorbates in resonance structure generation #2717

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5 changes: 3 additions & 2 deletions rmgpy/molecule/resonance.py
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Original file line number Diff line number Diff line change
Expand Up @@ -96,9 +96,9 @@ def populate_resonance_algorithms(features=None):
method_list.append(generate_allyl_delocalization_resonance_structures)
if features['is_cyclic']:
method_list.append(generate_aryne_resonance_structures)
if features['hasNitrogenVal5']:
if features['hasNitrogenVal5'] and not features['is_adsorbate']:
method_list.append(generate_N5dc_radical_resonance_structures)
if features['hasLonePairs']:
if features['hasLonePairs'] and not features['is_adsorbate']:
method_list.append(generate_adj_lone_pair_radical_resonance_structures)
method_list.append(generate_adj_lone_pair_multiple_bond_resonance_structures)
method_list.append(generate_adj_lone_pair_radical_multiple_bond_resonance_structures)
Expand Down Expand Up @@ -130,6 +130,7 @@ def analyze_molecule(mol, save_order=False):
'is_aryl_radical': False,
'hasNitrogenVal5': False,
'hasLonePairs': False,
'is_adsorbate':mol.contains_surface_site(),
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minor: please add a space after :

}

if features['is_cyclic']:
Expand Down
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