BALL::SmilesParser::SPAtom Class Reference

#include <BALL/STRUCTURE/smilesParser.h>

Inheritance diagram for BALL::SmilesParser::SPAtom:

List of all members.

Public Member Functions
	SPAtom (const String &symbol, bool in_brackets)
virtual	~SPAtom ()
Size	getDefaultValence () const
Size	countRealValences () const
Size	getIsotope () const
void	setIsotope (Size isotope)
Index	getFormalCharge () const
	Return the atom's formal charge.
void	setFormalCharge (Index charge)
	Set the atom's formal charge.
const ChiralDef &	getChirality () const
void	setChirality (const ChiralDef &chirality)
bool	isAromatic () const
void	setAromatic (bool is_aromatic)
bool	isInBrackets () const
void	setInBrackets (bool in_brackets)
Protected Attributes
Size	isotope_
Index	formal_charge_
ChiralDef	chirality_
bool	is_aromatic_
bool	in_brackets_

---

Constructor & Destructor Documentation

BALL::SmilesParser::SPAtom::SPAtom	(	const String &	symbol,
		bool	in_brackets
	)

virtual BALL::SmilesParser::SPAtom::~SPAtom

(

)

[virtual]

---

Member Function Documentation

Size BALL::SmilesParser::SPAtom::countRealValences

(

)

const

const ChiralDef& BALL::SmilesParser::SPAtom::getChirality

(

)

const [inline]

Size BALL::SmilesParser::SPAtom::getDefaultValence

(

)

const

Index BALL::SmilesParser::SPAtom::getFormalCharge

(

)

const [inline]

Return the atom's formal charge.

Reimplemented from BALL::Atom.

Size BALL::SmilesParser::SPAtom::getIsotope

(

)

const [inline]

bool BALL::SmilesParser::SPAtom::isAromatic

(

)

const [inline]

bool BALL::SmilesParser::SPAtom::isInBrackets

(

)

const [inline]

void BALL::SmilesParser::SPAtom::setAromatic

(

bool

is_aromatic

)

[inline]

void BALL::SmilesParser::SPAtom::setChirality

(

const ChiralDef &

chirality

)

[inline]

void BALL::SmilesParser::SPAtom::setFormalCharge

(

Index

formal_charge

)

[inline]

Set the atom's formal charge.

Reimplemented from BALL::Atom.

void BALL::SmilesParser::SPAtom::setInBrackets

(

bool

in_brackets

)

[inline]

void BALL::SmilesParser::SPAtom::setIsotope

(

Size

isotope

)

[inline]

---

Member Data Documentation

ChiralDef BALL::SmilesParser::SPAtom::chirality_ [protected]

Index BALL::SmilesParser::SPAtom::formal_charge_ [protected]

bool BALL::SmilesParser::SPAtom::in_brackets_ [protected]

bool BALL::SmilesParser::SPAtom::is_aromatic_ [protected]

Size BALL::SmilesParser::SPAtom::isotope_ [protected]