Bond Properties¶
The OEBondBase represents the bonds of a molecule. This section details some of its important and often used properties and methods.
Read/Write Bond Properties¶
Property Name | Type | Get Method | Set Method | See Also |
---|---|---|---|---|
Bond Order | unsigned int | GetOrder | SetOrder | |
Aromaticity | bool | IsAromatic | SetAromatic | Aromaticity Perception |
Ring Membership | bool | IsInRing | SetInRing | Ring Perception |
Integer Bond Type | int | GetIntType | SetIntType | |
Bond Type Name | string | GetType | SetType | |
Begin Atom | OEAtomBase | GetBgn | SetBgn | |
End Atom | OEAtomBase | GetEnd | SetEnd | |
Bond Chirality | bool | IsChiral | SetChiral | Stereochemistry Perception |
Bond Stereo | unsigned int | GetStereo | SetStereo | Stereochemistry Perception |
Read Only Bond Properties¶
Property Name | Type | Get Method | See Also |
---|---|---|---|
Begin Atom Index | unsigned int | GetBgnIdx | Atom, Bond, and Conformer Indices |
End Atom Index | unsigned int | GetEndIdx | Atom, Bond, and Conformer Indices |
Bond Index | unsigned int | GetIdx | Atom, Bond, and Conformer Indices |
Bond Has Stereo | bool | HasStereoSpecified | Stereochemistry Perception |
Bond Parent | OEMolBase | GetParent | |
Rotatable | bool | IsRotor | rotatable bond |
Attach Generic Data to Bonds¶
Generic data (see Generic Data) can be attached to any object that derives from the OEBase class. The OEBondBase API provides the following methods, publicly inherited from OEBase, that allow the manipulation of generic data.
Method | Description |
---|---|
SetData | sets a generic data associating it with the given tag |
AddData | adds a generic data associating it with the given tag |
HasData | determines whether a molecule has any generic data with a given tag |
GetData | returns the generic data associated with the given tag |
DeleteData | deletes all generic data with the given tag |
Clear | clears all stored generic data |
Note
Generic data attached to a molecule or any of its atoms or bonds is automatically saved when the molecule is written into an .oeb file.
See also
- Attaching other objects section
- SD Tagged Data Manipulation section
- PDB Tagged Data Manipulation section