BALL  1.5.0
Classes | Public Types | List of all members
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, PositionChiralDef
 
typedef std::list< PositionConnectionList
 

Public Member Functions

Constructors and Destructors
 SmilesParser ()
 
 SmilesParser (const SmilesParser &parser)
 
virtual ~SmilesParser ()
 
Parsing
void parse (const String &s)
 
const SystemgetSystem () const
 

Methods required by the underlying YACC parser

static State state
 
System system_
 
std::vector< SPAtom * > connections_
 
std::vector< SPAtom * > all_atoms_
 
static SmilesParsercurrent_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 ()
 

Detailed Description

Definition at line 36 of file smilesParser.h.

Member Typedef Documentation

◆ ChiralDef

Definition at line 61 of file smilesParser.h.

◆ 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

Enumerator
NONCHIRAL 
TH 
AL 
SP 
TB 
OH 

Definition at line 46 of file smilesParser.h.

◆ ZEIsomerType

Enumerator
NONE 

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.