bond.h File Reference

Handle bonds. More...

#include <openbabel/babelconfig.h>
#include <openbabel/base.h>
#include <openbabel/atom.h>

Go to the source code of this file.

Classes

class  OBBond
 Bond class. More...

Namespaces

namespace  OpenBabel

Defines

#define OB_AROMATIC_BOND   (1<<1)
#define OB_WEDGE_BOND   (1<<2)
#define OB_HASH_BOND   (1<<3)
#define OB_RING_BOND   (1<<4)
#define OB_TORUP_BOND   (1<<5)
#define OB_TORDOWN_BOND   (1<<6)
#define OB_KSINGLE_BOND   (1<<7)
#define OB_KDOUBLE_BOND   (1<<8)
#define OB_KTRIPLE_BOND   (1<<9)
#define OB_CLOSURE_BOND   (1<<10)
#define OB_WEDGE_OR_HASH_BOND   (1<<11)
#define OB_CIS_OR_TRANS_BOND   (1<<12)

Typedefs

typedef OBBond OBEdgeBase

Detailed Description

Handle bonds.


Define Documentation

#define OB_AROMATIC_BOND   (1<<1)
#define OB_WEDGE_BOND   (1<<2)

A solid black wedge in 2D representations -- i.e., "up" from the 2D plane.

Referenced by OBMol::AddHydrogens(), OBBond::IsWedge(), and OBBond::UnsetWedge().

#define OB_HASH_BOND   (1<<3)

A dashed "hash" bond in 2D representations -- i.e., "down" from the 2D plane.

Referenced by OBMol::AddHydrogens(), OBBond::IsHash(), and OBBond::UnsetHash().

#define OB_RING_BOND   (1<<4)

A bond in a ring.

Referenced by OBBond::IsInRing(), and OBBond::SetInRing().

#define OB_TORUP_BOND   (1<<5)

The "upper" bond in a double bond cis/trans isomer (i.e., "\" in SMILES) <-- this was wrong (/), obsolete anyway.

Referenced by OBBond::IsUp(), OBBond::SetDown(), OBBond::SetUp(), and OBBond::UnsetUp().

#define OB_TORDOWN_BOND   (1<<6)

The "down" bond in a double bond cis/trans isomer (i.e., "/" in SMILES) <-- same.

Referenced by OBBond::IsDown(), OBBond::SetDown(), OBBond::SetUp(), and OBBond::UnsetDown().

#define OB_KSINGLE_BOND   (1<<7)
#define OB_KDOUBLE_BOND   (1<<8)
#define OB_KTRIPLE_BOND   (1<<9)
#define OB_CLOSURE_BOND   (1<<10)

A bond which "closes" a ring when walking the molecular graph.

Referenced by OBBond::IsClosure(), and OBBond::SetClosure().

#define OB_WEDGE_OR_HASH_BOND   (1<<11)
#define OB_CIS_OR_TRANS_BOND   (1<<12)
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines