RDKit::MacroAtomInfo Class Reference

Captures atom-level information for macro atoms. More...

#include <MacroAtomInfo.h>

Public Member Functions
virtual	~MacroAtomInfo ()=default
	MacroAtomInfo ()=default
	MacroAtomInfo (std::string symbol, MonomerClass monomerClass=MonomerClass::Other)
	Construct macro atom information.
	MacroAtomInfo (const MacroAtomInfo &other)=default
const std::string &	getSymbol () const
	Returns the macro atom symbol.
void	setSymbol (const std::string &symbol)
	Sets the macro atom symbol.
MonomerClass	getMonomerClass () const
	Returns the macro atom monomer class.
void	setMonomerClass (MonomerClass monomerClass)
	Sets the macro atom monomer class.
virtual std::unique_ptr< MacroAtomInfo >	copy () const
	Returns a copy of this macro atom information.

Detailed Description

Captures atom-level information for macro atoms.

Macro atom information is owned by an Atom and stores the macro atom's display symbol and monomer class.

Definition at line 73 of file MacroAtomInfo.h.

Constructor & Destructor Documentation

~MacroAtomInfo()

virtual RDKit::MacroAtomInfo::~MacroAtomInfo ( )

virtualdefault

MacroAtomInfo() [1/3]

RDKit::MacroAtomInfo::MacroAtomInfo ( )

default

Referenced by MacroAtomInfo().

MacroAtomInfo() [2/3]

RDKit::MacroAtomInfo::MacroAtomInfo ( std::string symbol, MonomerClass monomerClass = MonomerClass::Other )

inline

Construct macro atom information.

Parameters

symbol	the symbol used to identify the monomer
monomerClass	the class of monomer the macro atom represents

Definition at line 84 of file MacroAtomInfo.h.

References RDKit::Other, and symbol.

MacroAtomInfo() [3/3]

RDKit::MacroAtomInfo::MacroAtomInfo ( const MacroAtomInfo & other )

default

References MacroAtomInfo().

Member Function Documentation

copy()

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

inlinevirtual

Returns a copy of this macro atom information.

Definition at line 110 of file MacroAtomInfo.h.

getMonomerClass()

MonomerClass RDKit::MacroAtomInfo::getMonomerClass ( ) const

inline

Returns the macro atom monomer class.

Definition at line 99 of file MacroAtomInfo.h.

getSymbol()

const std::string & RDKit::MacroAtomInfo::getSymbol ( ) const

inline

Returns the macro atom symbol.

Definition at line 90 of file MacroAtomInfo.h.

setMonomerClass()

void RDKit::MacroAtomInfo::setMonomerClass ( MonomerClass monomerClass )

inline

Sets the macro atom monomer class.

Parameters

monomerClass

the class of monomer the macro atom represents

Definition at line 105 of file MacroAtomInfo.h.

setSymbol()

void RDKit::MacroAtomInfo::setSymbol ( const std::string & symbol )

inline

Sets the macro atom symbol.

Parameters

symbol

the symbol used to identify the monomer

Definition at line 96 of file MacroAtomInfo.h.

References symbol.

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

• MacroAtomInfo.h