BALL::SmilesParser::SPAtom Class Reference

#include <BALL/STRUCTURE/smilesParser.h>

Inheritance diagram for BALL::SmilesParser::SPAtom:

[legend]

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_

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Detailed Description

Definition at line 79 of file smilesParser.h.

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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]

Definition at line 96 of file smilesParser.h.

Size BALL::SmilesParser::SPAtom::getDefaultValence

(

)

const

Index BALL::SmilesParser::SPAtom::getFormalCharge

(

)

const [inline]

Return the atom's formal charge.

Reimplemented from BALL::Atom.

Definition at line 93 of file smilesParser.h.

Size BALL::SmilesParser::SPAtom::getIsotope

(

)

const [inline]

Definition at line 90 of file smilesParser.h.

bool BALL::SmilesParser::SPAtom::isAromatic

(

)

const [inline]

Definition at line 99 of file smilesParser.h.

bool BALL::SmilesParser::SPAtom::isInBrackets

(

)

const [inline]

Definition at line 101 of file smilesParser.h.

void BALL::SmilesParser::SPAtom::setAromatic

(

bool

is_aromatic

)

[inline]

Definition at line 100 of file smilesParser.h.

void BALL::SmilesParser::SPAtom::setChirality

(

const ChiralDef &

chirality

)

[inline]

Definition at line 97 of file smilesParser.h.

void BALL::SmilesParser::SPAtom::setFormalCharge

(

Index

formal_charge

)

[inline]

Set the atom's formal charge.

Reimplemented from BALL::Atom.

Definition at line 94 of file smilesParser.h.

void BALL::SmilesParser::SPAtom::setInBrackets

(

bool

in_brackets

)

[inline]

Definition at line 102 of file smilesParser.h.

void BALL::SmilesParser::SPAtom::setIsotope

(

Size

isotope

)

[inline]

Definition at line 91 of file smilesParser.h.

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Member Data Documentation

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

Definition at line 107 of file smilesParser.h.

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

Reimplemented from BALL::Atom.

Definition at line 106 of file smilesParser.h.

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

Definition at line 109 of file smilesParser.h.

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

Definition at line 108 of file smilesParser.h.

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

Definition at line 102 of file smilesParser.h.