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lines changed Original file line number Diff line number Diff line change @@ -1198,9 +1198,19 @@ def remove_van_der_waals_bonds(self):
11981198 Remove all van der Waals bonds.
11991199 """
12001200 cython .declare (bond = Bond )
1201- for bond in self .get_all_edges ():
1202- if bond .is_van_der_waals ():
1203- self .remove_bond (bond )
1201+ if self .is_multidentate ():
1202+ #bond_types =
1203+ #possible_bonds_with_resonance = #TODO: Include possible nitrogen bonds
1204+ if any ([k in ['O-X' , 'C#X' , 'C=X' , 'C-X' ] for k in self .enumerate_bonds ()]):
1205+ pass
1206+ else :
1207+ for bond in self .get_all_edges ():
1208+ if bond .is_van_der_waals ():
1209+ self .remove_bond (bond )
1210+ else :
1211+ for bond in self .get_all_edges ():
1212+ if bond .is_van_der_waals ():
1213+ self .remove_bond (bond )
12041214
12051215 def sort_atoms (self ):
12061216 """
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