Class for storing Bond queries. More...

#include <QueryBond.h>

Inheritance diagram for RDKit::QueryBond:

Public Types
typedef Queries::Query< int, Bond const *, true >	QUERYBOND_QUERY

Public Types inherited from RDKit::Bond
enum	BondType { UNSPECIFIED = 0 , SINGLE , DOUBLE , TRIPLE , QUADRUPLE , QUINTUPLE , HEXTUPLE , ONEANDAHALF , TWOANDAHALF , THREEANDAHALF , FOURANDAHALF , FIVEANDAHALF , AROMATIC , IONIC , HYDROGEN , THREECENTER , DATIVEONE , DATIVE , DATIVEL , DATIVER , OTHER , ZERO }
	the type of Bond More...

enum	BondDir { NONE = 0 , BEGINWEDGE , BEGINDASH , ENDDOWNRIGHT , ENDUPRIGHT , EITHERDOUBLE , UNKNOWN }
	the bond's direction (for chirality) More...

enum	BondStereo { STEREONONE = 0 , STEREOANY , STEREOZ , STEREOE , STEREOCIS , STEREOTRANS , STEREOATROPCW , STEREOATROPCCW }
	the nature of the bond's stereochem (for cis/trans) More...

typedef Queries::Query< int, Bond const *, true >	QUERYBOND_QUERY

Public Member Functions
	QueryBond ()

	QueryBond (BondType bT)
	initialize with a particular bond order

	QueryBond (const Bond &other)
	initialize from a bond

	QueryBond (const QueryBond &other)

	QueryBond (QueryBond &&other) noexcept

QueryBond &	operator= (QueryBond &&other) noexcept

	~QueryBond () override

Bond *	copy () const override
	returns a copy of this query, owned by the caller

QueryBond &	operator= (const QueryBond &other)

void	setBondType (BondType bT)
	sets the BondType of this query:

void	setBondDir (BondDir bD)
	sets the BondDir of this query:

bool	Match (Bond const *what) const override
	returns true if we match Bond `what`

bool	QueryMatch (QueryBond const *what) const
	returns true if our query details match those of QueryBond `what`

bool	hasQuery () const override

QUERYBOND_QUERY *	getQuery () const override
	returns our current query

void	setQuery (QUERYBOND_QUERY *what) override
	replaces our current query with the value passed in

void	expandQuery (QUERYBOND_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true) override
	expands our current query

double	getValenceContrib (const Atom *at) const override
	returns our contribution to the explicit valence of an Atom

Public Member Functions inherited from RDKit::Bond
	Bond ()

	Bond (BondType bT)
	construct with a particular BondType

	Bond (const Bond &other)

virtual	~Bond ()

Bond &	operator= (const Bond &other)

	Bond (Bond &&o) noexcept

Bond &	operator= (Bond &&o) noexcept

BondType	getBondType () const
	returns our `bondType`

void	setBondType (BondType bT)
	sets our `bondType`

double	getBondTypeAsDouble () const
	returns our `bondType` as a double (e.g. SINGLE->1.0, AROMATIC->1.5, etc.)

void	setIsAromatic (bool what)
	sets our `isAromatic` flag

bool	getIsAromatic () const
	returns the status of our `isAromatic` flag

void	setIsConjugated (bool what)
	sets our `isConjugated` flag

bool	getIsConjugated () const
	returns the status of our `isConjugated` flag

bool	hasOwningMol () const
	returns whether or not this instance belongs to a molecule

ROMol &	getOwningMol () const
	returns a reference to the ROMol that owns this instance

void	setOwningMol (ROMol *other)
	sets our owning molecule

void	setOwningMol (ROMol &other)
	sets our owning molecule

bool	invertChirality ()

unsigned int	getIdx () const
	returns our index within the ROMol

void	setIdx (unsigned int index)
	sets our index within the ROMol

unsigned int	getBeginAtomIdx () const
	returns the index of our begin Atom

unsigned int	getEndAtomIdx () const
	returns the index of our end Atom

unsigned int	getOtherAtomIdx (unsigned int thisIdx) const
	given the index of one Atom, returns the index of the other

void	setBeginAtomIdx (unsigned int what)
	sets the index of our begin Atom

void	setEndAtomIdx (unsigned int what)
	sets the index of our end Atom

void	setBeginAtom (Atom *at)
	sets our begin Atom

void	setEndAtom (Atom *at)
	sets our end Atom

Atom *	getBeginAtom () const
	returns a pointer to our begin Atom

Atom *	getEndAtom () const
	returns a pointer to our end Atom

Atom *	getOtherAtom (Atom const *what) const
	returns a pointer to the other Atom

void	setBondDir (BondDir what)
	sets our direction

BondDir	getBondDir () const
	returns our direction

void	setStereo (BondStereo what)
	sets our stereo code

BondStereo	getStereo () const
	returns our stereo code

void	setStereoAtoms (unsigned int bgnIdx, unsigned int endIdx)
	sets the atoms to be considered as reference points for bond stereo

const INT_VECT &	getStereoAtoms () const
	returns the indices of our stereo atoms

INT_VECT &	getStereoAtoms ()
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

void	updatePropertyCache (bool strict=true)
	calculates any of our lazy `properties`

Public Member Functions inherited from RDKit::RDProps
	RDProps ()

	RDProps (const RDProps &rhs)

RDProps &	operator= (const RDProps &rhs)

	RDProps (RDProps &&o) noexcept=default

RDProps &	operator= (RDProps &&rhs) noexcept=default

void	clear ()

const Dict &	getDict () const
	gets the underlying Dictionary

Dict &	getDict ()

STR_VECT	getPropList (bool includePrivate=true, bool includeComputed=true) const
	returns a list with the names of our `properties`

template<typename T >
void	setProp (const std::string &key, T val, bool computed=false) const
	sets a `property` value

template<typename T >
void	getProp (const std::string &key, T &res) const
	allows retrieval of a particular property value

template<typename T >
T	getProp (const std::string &key) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

template<typename T >
bool	getPropIfPresent (const std::string &key, T &res) const

bool	hasProp (const std::string &key) const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

void	clearProp (const std::string &key) const
	clears the value of a `property`

void	clearComputedProps () const
	clears all of our `computed` `properties`

void	updateProps (const RDProps &source, bool preserveExisting=false)
	update the properties from another

Protected Attributes
QUERYBOND_QUERY *	dp_query {nullptr}

Protected Attributes inherited from RDKit::Bond
ROMol *	dp_mol

INT_VECT *	dp_stereoAtoms

atomindex_t	d_index

atomindex_t	d_beginAtomIdx

atomindex_t	d_endAtomIdx

bool	df_isAromatic

bool	df_isConjugated

std::uint8_t	d_bondType

std::uint8_t	d_dirTag

std::uint8_t	d_stereo

Protected Attributes inherited from RDKit::RDProps
Dict	d_props

Additional Inherited Members
Protected Member Functions inherited from RDKit::Bond
void	initBond ()

Detailed Description

Class for storing Bond queries.

QueryBond objects are derived from Bond objects, so they can be added to molecules and the like, but they have much fancier querying capabilities.

Definition at line 28 of file QueryBond.h.

Member Typedef Documentation

◆ QUERYBOND_QUERY

typedef Queries::Query<int, Bond const *, true> RDKit::QueryBond::QUERYBOND_QUERY

Definition at line 30 of file QueryBond.h.

Constructor & Destructor Documentation

◆ QueryBond() [1/5]

RDKit::QueryBond::QueryBond ( )

inline

Definition at line 32 of file QueryBond.h.

◆ QueryBond() [2/5]

RDKit::QueryBond::QueryBond ( BondType bT )

explicit

initialize with a particular bond order

◆ QueryBond() [3/5]

RDKit::QueryBond::QueryBond ( const Bond & other )

inlineexplicit

initialize from a bond

Definition at line 36 of file QueryBond.h.

References RDKit::makeBondOrderEqualsQuery().

◆ QueryBond() [4/5]

RDKit::QueryBond::QueryBond ( const QueryBond & other )

inline

Definition at line 38 of file QueryBond.h.

References Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >::copy(), and dp_query.

◆ QueryBond() [5/5]

RDKit::QueryBond::QueryBond ( QueryBond && other )

inlinenoexcept

Definition at line 45 of file QueryBond.h.

◆ ~QueryBond()

RDKit::QueryBond::~QueryBond ( )

override

Member Function Documentation

◆ copy()

Bond * RDKit::QueryBond::copy ( ) const

overridevirtual

returns a copy of this query, owned by the caller

Reimplemented from RDKit::Bond.

◆ expandQuery()

void RDKit::QueryBond::expandQuery	(	QUERYBOND_QUERY *	what,
		Queries::CompositeQueryType	how = `Queries::COMPOSITE_AND`,
		bool	maintainOrder = `true`
	)

overridevirtual

expands our current query

Parameters

what	the Queries::Query to be added. The ownership of the query is passed to the current object, where it might be deleted, so that the pointer should not be used again in the calling code.
how	the operator to be used in the expansion
maintainOrder	(optional) flags whether the relative order of the queries needs to be maintained, if this is false, the order is reversed

Notes:

what should probably be constructed using one of the functions defined in QueryOps.h
the maintainOrder option can be useful because the combination operators short circuit when possible.

Reimplemented from RDKit::Bond.

◆ getQuery()

QUERYBOND_QUERY * RDKit::QueryBond::getQuery ( ) const

inlineoverridevirtual

returns our current query

Reimplemented from RDKit::Bond.

Definition at line 79 of file QueryBond.h.

◆ getValenceContrib()

double RDKit::QueryBond::getValenceContrib ( const Atom * at ) const

overridevirtual

returns our contribution to the explicit valence of an Atom

Notes:

requires an owning molecule

Reimplemented from RDKit::Bond.

◆ hasQuery()

bool RDKit::QueryBond::hasQuery ( ) const

inlineoverridevirtual

Reimplemented from RDKit::Bond.

Definition at line 76 of file QueryBond.h.

◆ Match()

bool RDKit::QueryBond::Match ( Bond const * what ) const

overridevirtual

returns true if we match Bond what

Reimplemented from RDKit::Bond.

◆ operator=() [1/2]

QueryBond & RDKit::QueryBond::operator= ( const QueryBond & other )

◆ operator=() [2/2]

QueryBond & RDKit::QueryBond::operator= ( QueryBond && other )

inlinenoexcept

Definition at line 48 of file QueryBond.h.

◆ QueryMatch()

bool RDKit::QueryBond::QueryMatch ( QueryBond const * what ) const

returns true if our query details match those of QueryBond what

◆ setBondDir()

void RDKit::QueryBond::setBondDir ( BondDir bD )

sets the BondDir of this query:

◆ setBondType()

void RDKit::QueryBond::setBondType ( BondType bT )

sets the BondType of this query:

◆ setQuery()

void RDKit::QueryBond::setQuery ( QUERYBOND_QUERY * what )

inlineoverridevirtual

replaces our current query with the value passed in

Reimplemented from RDKit::Bond.

Definition at line 81 of file QueryBond.h.

Member Data Documentation

◆ dp_query

QUERYBOND_QUERY* RDKit::QueryBond::dp_query {nullptr}

protected

Definition at line 117 of file QueryBond.h.

Referenced by QueryBond().

The documentation for this class was generated from the following file:

QueryBond.h

Public Types

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ QUERYBOND_QUERY

Constructor & Destructor Documentation

◆ QueryBond() [1/5]

◆ QueryBond() [2/5]

◆ QueryBond() [3/5]

◆ QueryBond() [4/5]

◆ QueryBond() [5/5]

◆ ~QueryBond()

Member Function Documentation

◆ copy()

◆ expandQuery()

◆ getQuery()

◆ getValenceContrib()

◆ hasQuery()

◆ Match()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ QueryMatch()

◆ setBondDir()

◆ setBondType()

◆ setQuery()

Member Data Documentation

◆ dp_query