remove non-spin conserving reactions in explorer

Author: donerancl

arkane/explorer.py

@@ -264,6 +264,16 @@ def execute(self, output_file, plot, file_format='pdf', print_summary=True, spec
                 for r in rxn.reactants + rxn.products:
                     if forbidden_structures.is_molecule_forbidden(r.molecule[0]):
                         rm_rxns.append(rxn)
+                        
+                print("In ExplorerJob.execute\n",flush=True)
+                print(f"Num reactants {len(rxn.reactants)}, num products {len(rxn.products)}\n",flush=True)
+                if len(rxn.reactants) > 1 and len(rxn.products) > 1:
+                    num_unpaired_electrons_reactants = sum([r.multiplicity-1 for r in rxn.reactants])
+                    num_unpaired_electrons_products = sum([r.multiplicity-1 for r in rxn.products])
+                    print(f"Unpaired electrons {num_unpaired_electrons_reactants} => {num_unpaired_electrons_products}\n",flush=True)
+                    if num_unpaired_electrons_products!=num_unpaired_electrons_reactants:
+                        print("Removing reaction\n",flush=True)
+                        rm_rxns.append(rxn)
 
             for rxn in rm_rxns:
                 logging.info('Removing forbidden reaction: {0}'.format(rxn))