RDKit::MacroBondInfo Class Reference

Captures bond-level information for macro bonds. More...

#include <MacroBondInfo.h>

Classes
struct	BondInfo
	One macro-bond connection in the owning graph bond's orientation. More...

Public Member Functions
virtual	~MacroBondInfo ()=default
	MacroBondInfo ()=default
	MacroBondInfo (int beginAttachPt, int endAttachPt, unsigned int bondType)
	Construct macro bond information with one macro-bond connection.
	MacroBondInfo (const MacroBondInfo &other)=default
void	addBond (int beginAttachPt, int endAttachPt, unsigned int bondType)
	Adds a macro-bond connection.
std::size_t	getNumBonds () const
	Returns the number of macro-bond connections.
const BondInfo &	getBond (unsigned int idx) const
	Returns a macro-bond connection by index.
const std::vector< BondInfo > &	getBonds () const
	Returns all macro-bond connections.
virtual std::unique_ptr< MacroBondInfo >	copy () const
	Returns a copy of this macro bond information.

Detailed Description

Captures bond-level information for macro bonds.

Macro bond information is owned by a Bond. Since macro molecules may have multiple macro bonds between the same pair of atoms, this stores one entry for each macro-bond connection represented by the owning graph bond. Use this to retrieve macro bond types; the owning graph bond's bond type is not the macro bond type.

Definition at line 33 of file MacroBondInfo.h.

Constructor & Destructor Documentation

~MacroBondInfo()

virtual RDKit::MacroBondInfo::~MacroBondInfo ( )

virtualdefault

MacroBondInfo() [1/3]

RDKit::MacroBondInfo::MacroBondInfo ( )

default

Referenced by MacroBondInfo().

MacroBondInfo() [2/3]

RDKit::MacroBondInfo::MacroBondInfo ( int beginAttachPt, int endAttachPt, unsigned int bondType )

inline

Construct macro bond information with one macro-bond connection.

Parameters

beginAttachPt	the attachment point on the begin atom
endAttachPt	the attachment point on the end atom
bondType	the numeric Bond::BondType value

Definition at line 57 of file MacroBondInfo.h.

References addBond().

MacroBondInfo() [3/3]

RDKit::MacroBondInfo::MacroBondInfo ( const MacroBondInfo & other )

default

References MacroBondInfo().

Member Function Documentation

addBond()

void RDKit::MacroBondInfo::addBond ( int beginAttachPt, int endAttachPt, unsigned int bondType )

inline

Adds a macro-bond connection.

Parameters

beginAttachPt	the attachment point on the begin atom
endAttachPt	the attachment point on the end atom
bondType	the numeric Bond::BondType value

Definition at line 68 of file MacroBondInfo.h.

Referenced by MacroBondInfo().

copy()

virtual std::unique_ptr< MacroBondInfo > RDKit::MacroBondInfo::copy ( ) const

inlinevirtual

Returns a copy of this macro bond information.

Definition at line 87 of file MacroBondInfo.h.

getBond()

const BondInfo & RDKit::MacroBondInfo::getBond ( unsigned int idx ) const

inline

Returns a macro-bond connection by index.

Parameters

idx	the index of the macro-bond connection

Returns

the requested macro-bond connection

Definition at line 81 of file MacroBondInfo.h.

getBonds()

const std::vector< BondInfo > & RDKit::MacroBondInfo::getBonds ( ) const

inline

Returns all macro-bond connections.

Definition at line 84 of file MacroBondInfo.h.

getNumBonds()

std::size_t RDKit::MacroBondInfo::getNumBonds ( ) const

inline

Returns the number of macro-bond connections.

Definition at line 73 of file MacroBondInfo.h.

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The documentation for this class was generated from the following file:

• MacroBondInfo.h