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lines changed Original file line number Diff line number Diff line change @@ -143,4 +143,9 @@ def fails_species_constraints(species):
143143 if struct .get_singlet_carbene_count () > 0 and struct .get_radical_count () > max_carbene_radicals :
144144 return f"Exceeded maximumCarbeneRadicals: { struct .get_radical_count ()} > { max_carbene_radicals } "
145145
146+ max_fused_rings = species_constraints .get ('maximumFusedRings' , - 1 )
147+ if max_fused_rings != - 1 and struct .is_cyclic ():
148+ if struct .get_ring_count_in_largest_fused_ring_system () > max_fused_rings :
149+ return True
150+
146151 return False
Original file line number Diff line number Diff line change @@ -1415,6 +1415,7 @@ def generated_species_constraints(**kwargs):
14151415 'maximumRadicalElectrons' ,
14161416 'maximumSingletCarbenes' ,
14171417 'maximumCarbeneRadicals' ,
1418+ 'maximumFusedRings' ,
14181419 'allowSingletO2' ,
14191420 'speciesCuttingThreshold' ,
14201421 ]
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