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Classes | Enumerations
Matching of submolecular structures

Classes

class  BALL::SmartsParser
 
class  BALL::SmartsParser::SPBond
 Bond representation of the smarts parser. More...
 
class  BALL::SmartsParser::SPAtom
 Smarts Parser Atom class. More...
 
union  BALL::SmartsParser::SPAtom::PropertyValue
 possible types of the properties More...
 
struct  BALL::SmartsParser::SPAtom::Property
 Property struct of smarts parser atom. More...
 
class  BALL::SmartsParser::SPEdge
 Edge representation of the smarts parser graph. More...
 
class  BALL::SmartsParser::SPNode
 Representation of a node in the smarts parser graph. More...
 
struct  BALL::SmartsParser::State
 Parser state (used by the parser itself) More...
 

Enumerations

enum  BALL::SmartsParser::ZEIsomerType { BALL::SmartsParser::ANY_ZE = 1, BALL::SmartsParser::NONE, BALL::SmartsParser::Z, BALL::SmartsParser::E }
 
enum  BALL::SmartsParser::ChiralClass {
  BALL::SmartsParser::CHIRAL_CLASS_UNSPECIFIED = 1, BALL::SmartsParser::NONCHIRAL, BALL::SmartsParser::NONCHIRAL_OR_UNSPECIFIED, BALL::SmartsParser::CW_DEFAULT,
  BALL::SmartsParser::CW_DEFAULT_OR_UNSPECIFIED, BALL::SmartsParser::CCW_DEFAULT, BALL::SmartsParser::CCW_DEFAULT_OR_UNSPECIFIED, BALL::SmartsParser::CW_TH,
  BALL::SmartsParser::CW_TH_OR_UNSPECIFIED, BALL::SmartsParser::CCW_TH, BALL::SmartsParser::CCW_TH_OR_UNSPECIFIED, BALL::SmartsParser::CW_AL,
  BALL::SmartsParser::CW_AL_OR_UNSPECIFIED, BALL::SmartsParser::CCW_AL, BALL::SmartsParser::CCW_AL_OR_UNSPECIFIED, BALL::SmartsParser::CW_SP,
  BALL::SmartsParser::CW_SP_OR_UNSPECIFIED, BALL::SmartsParser::CCW_SP, BALL::SmartsParser::CCW_SP_OR_UNSPECIFIED, BALL::SmartsParser::CW_TB,
  BALL::SmartsParser::CW_TB_OR_UNSPECIFIED, BALL::SmartsParser::CCW_TB, BALL::SmartsParser::CCW_TB_OR_UNSPECIFIED, BALL::SmartsParser::CW_OH,
  BALL::SmartsParser::CW_OH_OR_UNSPECIFIED, BALL::SmartsParser::CCW_OH, BALL::SmartsParser::CCW_OH_OR_UNSPECIFIED
}
 chiral class definitions CW = clock wise, CCW = counter clock wise More...
 
enum  BALL::SmartsParser::LogicalOperator { BALL::SmartsParser::AND, BALL::SmartsParser::OR, BALL::SmartsParser::AND_LOW, BALL::SmartsParser::NOOP }
 
enum  BALL::SmartsParser::SPBond::SPBondOrder {
  BALL::SmartsParser::SPBond::SINGLE = 1, BALL::SmartsParser::SPBond::SINGLE_UP, BALL::SmartsParser::SPBond::SINGLE_UP_OR_ANY, BALL::SmartsParser::SPBond::SINGLE_DOWN,
  BALL::SmartsParser::SPBond::SINGLE_DOWN_OR_ANY, BALL::SmartsParser::SPBond::SINGLE_OR_AROMATIC, BALL::SmartsParser::SPBond::AROMATIC, BALL::SmartsParser::SPBond::DOUBLE,
  BALL::SmartsParser::SPBond::TRIPLE, BALL::SmartsParser::SPBond::NOT_NECESSARILY_CONNECTED, BALL::SmartsParser::SPBond::IN_RING, BALL::SmartsParser::SPBond::ANY
}
 the bond orders supported by SMARTS-patterns More...
 
enum  BALL::SmartsParser::SPAtom::PropertyType {
  BALL::SmartsParser::SPAtom::ISOTOPE = 1, BALL::SmartsParser::SPAtom::CHARGE, BALL::SmartsParser::SPAtom::AROMATIC, BALL::SmartsParser::SPAtom::ALIPHATIC,
  BALL::SmartsParser::SPAtom::IN_NUM_RINGS, BALL::SmartsParser::SPAtom::IN_RING_SIZE, BALL::SmartsParser::SPAtom::IN_BRACKETS, BALL::SmartsParser::SPAtom::CONNECTED,
  BALL::SmartsParser::SPAtom::EXPLICIT_HYDROGENS, BALL::SmartsParser::SPAtom::VALENCE, BALL::SmartsParser::SPAtom::IMPLICIT_HYDROGENS, BALL::SmartsParser::SPAtom::DEGREE,
  BALL::SmartsParser::SPAtom::RING_CONNECTED, BALL::SmartsParser::SPAtom::CHIRALITY, BALL::SmartsParser::SPAtom::SYMBOL
}
 enum of all properties possible for a smarts parser atom More...
 

Detailed Description

Enumeration Type Documentation

chiral class definitions CW = clock wise, CCW = counter clock wise

Enumerator
CHIRAL_CLASS_UNSPECIFIED 
NONCHIRAL 
NONCHIRAL_OR_UNSPECIFIED 
CW_DEFAULT 
CW_DEFAULT_OR_UNSPECIFIED 
CCW_DEFAULT 
CCW_DEFAULT_OR_UNSPECIFIED 
CW_TH 
CW_TH_OR_UNSPECIFIED 
CCW_TH 
CCW_TH_OR_UNSPECIFIED 
CW_AL 
CW_AL_OR_UNSPECIFIED 
CCW_AL 
CCW_AL_OR_UNSPECIFIED 
CW_SP 
CW_SP_OR_UNSPECIFIED 
CCW_SP 
CCW_SP_OR_UNSPECIFIED 
CW_TB 
CW_TB_OR_UNSPECIFIED 
CCW_TB 
CCW_TB_OR_UNSPECIFIED 
CW_OH 
CW_OH_OR_UNSPECIFIED 
CCW_OH 
CCW_OH_OR_UNSPECIFIED 

Definition at line 48 of file smartsParser.h.

The logical operator supported by SMARTS-pattern
'&' -> and
',' -> or
';' -> low precedence and

NOOP is just provided for convenience.

Enumerator
AND 
OR 
AND_LOW 
NOOP 

Definition at line 86 of file smartsParser.h.

enum of all properties possible for a smarts parser atom

Enumerator
ISOTOPE 
CHARGE 
AROMATIC 
ALIPHATIC 
IN_NUM_RINGS 
IN_RING_SIZE 
IN_BRACKETS 
CONNECTED 
EXPLICIT_HYDROGENS 
VALENCE 
IMPLICIT_HYDROGENS 
DEGREE 
RING_CONNECTED 
CHIRALITY 
SYMBOL 

Definition at line 193 of file smartsParser.h.

the bond orders supported by SMARTS-patterns

Enumerator
SINGLE 
SINGLE_UP 
SINGLE_UP_OR_ANY 
SINGLE_DOWN 
SINGLE_DOWN_OR_ANY 
SINGLE_OR_AROMATIC 
AROMATIC 
DOUBLE 
TRIPLE 
NOT_NECESSARILY_CONNECTED 
IN_RING 
ANY 

Definition at line 110 of file smartsParser.h.

Enumerator
ANY_ZE 
NONE 

Definition at line 39 of file smartsParser.h.