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

enum BALL::SmartsParser::ChiralClass

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.

enum BALL::SmartsParser::LogicalOperator

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 BALL::SmartsParser::SPAtom::PropertyType

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.

enum BALL::SmartsParser::SPBond::SPBondOrder

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.

enum BALL::SmartsParser::ZEIsomerType

Enumerator
ANY_ZE
NONE
Z
E

Definition at line 39 of file smartsParser.h.