BALL::SmilesParser Class Reference

#include <BALL/STRUCTURE/smilesParser.h>

Classes
class	SPAtom
class	SPBond
struct	State

Public Types
enum	ZEIsomerType { NONE , Z , E }
enum	ChiralClass {   NONCHIRAL , TH , AL , SP ,   TB , OH }
enum	{ MAX_CONNECTIONS = 100 }
typedef std::pair< ChiralClass, Position >	ChiralDef
typedef std::list< Position >	ConnectionList

Public Member Functions
Constructors and Destructors
	SmilesParser ()
	SmilesParser (const SmilesParser &parser)
virtual	~SmilesParser ()
Parsing
void	parse (const String &s)
const System &	getSystem () const

Methods required by the underlying YACC parser
static State	state
System	system_
std::vector< SPAtom * >	connections_
std::vector< SPAtom * >	all_atoms_
static SmilesParser *	current_parser_
SPAtom *	createAtom (const String &symbol, bool in_bracket=false)
void	createBonds (SPAtom *atom, const ConnectionList *list)
void	createBond (SPAtom *left, SPAtom *right, Index order)
void	addMissingHydrogens ()

Detailed Description

Definition at line 36 of file smilesParser.h.

Member Typedef Documentation

ChiralDef

typedef std::pair<ChiralClass, Position> BALL::SmilesParser::ChiralDef

Definition at line 61 of file smilesParser.h.

ConnectionList

typedef std::list<Position> BALL::SmilesParser::ConnectionList

Definition at line 112 of file smilesParser.h.

Member Enumeration Documentation

anonymous enum

anonymous enum

Enumerator
MAX_CONNECTIONS

Definition at line 56 of file smilesParser.h.

ChiralClass

enum BALL::SmilesParser::ChiralClass

Enumerator
NONCHIRAL
TH
AL
SP
TB
OH

Definition at line 46 of file smilesParser.h.

ZEIsomerType

enum BALL::SmilesParser::ZEIsomerType

Enumerator
NONE
Z
E

Definition at line 39 of file smilesParser.h.

Constructor & Destructor Documentation

SmilesParser() [1/2]

BALL::SmilesParser::SmilesParser

(

)

SmilesParser() [2/2]

BALL::SmilesParser::SmilesParser

(

const SmilesParser &

parser

)

~SmilesParser()

virtual BALL::SmilesParser::~SmilesParser ( )

virtual

Member Function Documentation

addMissingHydrogens()

void BALL::SmilesParser::addMissingHydrogens

(

)

createAtom()

SPAtom* BALL::SmilesParser::createAtom	(	const String &	symbol,
		bool	in_bracket = false
	)

createBond()

void BALL::SmilesParser::createBond	(	SPAtom *	left,
		SPAtom *	right,
		Index	order
	)

createBonds()

void BALL::SmilesParser::createBonds	(	SPAtom *	atom,
		const ConnectionList *	list
	)

getSystem()

const System& BALL::SmilesParser::getSystem

(

)

const

Return the parsed system

parse()

void BALL::SmilesParser::parse

(

const String &

s

)

Parse a SMILES string.

Exceptions

BALL::Exception::ParserError

Member Data Documentation

all_atoms_

std::vector<SPAtom*> BALL::SmilesParser::all_atoms_

protected

Definition at line 170 of file smilesParser.h.

connections_

std::vector<SPAtom*> BALL::SmilesParser::connections_

protected

Definition at line 169 of file smilesParser.h.

current_parser_

SmilesParser* BALL::SmilesParser::current_parser_

staticprotected

Definition at line 171 of file smilesParser.h.

state

State BALL::SmilesParser::state

static

Definition at line 165 of file smilesParser.h.

system_

System BALL::SmilesParser::system_

protected

Definition at line 168 of file smilesParser.h.