BALL  1.4.1
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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< PositionConnectionList

Public Member Functions

Constructors and Destructors
 SmilesParser ()
 SmilesParser (const SmilesParser &parser)
virtual ~SmilesParser ()
Parsing
void parse (const String &s) throw (Exception::ParseError)
const SystemgetSystem () const
Methods required by the underlying YACC parser
SPAtomcreateAtom (const String &symbol, bool in_bracket=false)
void createBonds (SPAtom *atom, const ConnectionList *list)
void createBond (SPAtom *left, SPAtom *right, Index order)
void addMissingHydrogens ()

Static Public Attributes

static State state

Protected Attributes

System system_
std::vector< SPAtom * > connections_
std::vector< SPAtom * > all_atoms_

Static Protected Attributes

static SmilesParsercurrent_parser_

Detailed Description

Definition at line 36 of file smilesParser.h.

Member Typedef Documentation

Definition at line 61 of file smilesParser.h.

Definition at line 112 of file smilesParser.h.

Member Enumeration Documentation

anonymous enum
Enumerator:
MAX_CONNECTIONS 

Definition at line 56 of file smilesParser.h.

Enumerator:
NONCHIRAL 
TH 
AL 
SP 
TB 
OH 

Definition at line 46 of file smilesParser.h.

Enumerator:
NONE 
Z 
E 

Definition at line 39 of file smilesParser.h.

Constructor & Destructor Documentation

BALL::SmilesParser::SmilesParser ( )
BALL::SmilesParser::SmilesParser ( const SmilesParser parser)
virtual BALL::SmilesParser::~SmilesParser ( )
virtual

Member Function Documentation

void BALL::SmilesParser::addMissingHydrogens ( )
SPAtom* BALL::SmilesParser::createAtom ( const String symbol,
bool  in_bracket = false 
)
void BALL::SmilesParser::createBond ( SPAtom left,
SPAtom right,
Index  order 
)
void BALL::SmilesParser::createBonds ( SPAtom atom,
const ConnectionList list 
)
const System& BALL::SmilesParser::getSystem ( ) const

Return the parsed system

void BALL::SmilesParser::parse ( const String s) throw (Exception::ParseError)

Parse a SMILES string.

Member Data Documentation

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

Definition at line 170 of file smilesParser.h.

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

Definition at line 169 of file smilesParser.h.

SmilesParser* BALL::SmilesParser::current_parser_
staticprotected

Definition at line 171 of file smilesParser.h.

State BALL::SmilesParser::state
static

Definition at line 165 of file smilesParser.h.

System BALL::SmilesParser::system_
protected

Definition at line 168 of file smilesParser.h.