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adjust remove vdW bond
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+13
-3
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+13
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rmgpy/molecule/molecule.py

Lines changed: 13 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1198,9 +1198,19 @@ def remove_van_der_waals_bonds(self):
11981198
Remove all van der Waals bonds.
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"""
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)
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12051215
def sort_atoms(self):
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"""

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