| |
 | | |
| Command | | Argument | | Datatype | | Default |
| Min |
| Max | | |
| Format: |
| KekulizeBond |
| Atom selection 1, | | SELECTION | |
- | | - | | - | | | | |
| | Atom selection 2 | | SELECTION | |
- | | - | | - | | | | Python: |
| KekulizeBond(selection1,selection2) |
| | | Menu: | | Edit > Adjust bond orders > Kekulize bond | | |
| | Related: | | ResonateBond, TypeBond
, AddBond, DelBond
, Link |
| | | Required: | |
| | |
The KekulizeBond command reassigns the orders of all selected bonds such that
resonance bonds are replaced with either single or double bonds. KekulizeBond is called automatically when saving molecules in a format that does not support fractional bond orders,
e.g. mol2.
Example 1:
KekulizeBond all,all
Replace all fractional bond orders with conjugated single/double bonds.
Example 2:
KekulizeBond CZ Res Arg,NE NH? Res Arg
Kekulize the fractional bond orders between atoms CZ and NE,NH1,NH2 in arginines.
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