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.

Methods to manipulate 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.