RDKit::QueryBond Class Reference

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 }
| 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 More...
| QueryBond (const Bond &other)
| initialize from a bond More...
| QueryBond (const QueryBond &other)
| ~QueryBond ()
virtual Bond * | copy () const
| returns a copy of this query, owned by the caller More...
QueryBond & | operator= (const QueryBond &other)
void | setBondType (BondType bT)
| sets the BondType of this query: More...
void | setBondDir (BondDir bD)
| sets the BondDir of this query: More...
bool | Match (Bond const *what) const
| returns true if we match Bond `what` More...
bool | QueryMatch (QueryBond const *what) const
| returns true if our query details match those of QueryBond `what` More...
bool | hasQuery () const
QUERYBOND_QUERY * | getQuery () const
| returns our current query More...
void | setQuery (QUERYBOND_QUERY *what)
| replaces our current query with the value passed in More...
void | expandQuery (QUERYBOND_QUERY *what, Queries::CompositeQueryType how=Queries::COMPOSITE_AND, bool maintainOrder=true)
| expands our current query More...
Public Member Functions inherited from RDKit::Bond
| Bond ()
| Bond (BondType bT)
| construct with a particular BondType More...
| Bond (const Bond &other)
virtual | ~Bond ()
Bond & | operator= (const Bond &other)
BondType | getBondType () const
| returns our `bondType` More...
void | setBondType (BondType bT)
| sets our `bondType` More...
double | getBondTypeAsDouble () const
| returns our `bondType` as a double (e.g. SINGLE->1.0, AROMATIC->1.5, etc.) More...
double | getValenceContrib (const Atom *at) const
| returns our contribution to the explicit valence of an Atom More...
void | setIsAromatic (bool what)
| sets our `isAromatic` flag More...
bool | getIsAromatic () const
| returns the status of our `isAromatic` flag More...
void | setIsConjugated (bool what)
| sets our `isConjugated` flag More...
bool | getIsConjugated () const
| returns the status of our `isConjugated` flag More...
bool | hasOwningMol () const
| returns whether or not this instance belongs to a molecule More...
ROMol & | getOwningMol () const
| returns a reference to the ROMol that owns this instance More...
void | setOwningMol (ROMol *other)
| sets our owning molecule More...
void | setOwningMol (ROMol &other)
| sets our owning molecule More...
unsigned int | getIdx () const
| returns our index within the ROMol More...
void | setIdx (unsigned int index)
| sets our index within the ROMol More...
unsigned int | getBeginAtomIdx () const
| returns the index of our begin Atom More...
unsigned int | getEndAtomIdx () const
| returns the index of our end Atom More...
unsigned int | getOtherAtomIdx (unsigned int thisIdx) const
| given the index of one Atom, returns the index of the other More...
void | setBeginAtomIdx (unsigned int what)
| sets the index of our begin Atom More...
void | setEndAtomIdx (unsigned int what)
| sets the index of our end Atom More...
void | setBeginAtom (Atom *at)
| sets our begin Atom More...
void | setEndAtom (Atom *at)
| sets our end Atom More...
Atom * | getBeginAtom () const
| returns a pointer to our begin Atom More...
Atom * | getEndAtom () const
| returns a pointer to our end Atom More...
Atom * | getOtherAtom (Atom const *what) const
| returns a pointer to the other Atom More...
void | setBondDir (BondDir what)
| sets our direction More...
BondDir | getBondDir () const
| returns our direction More...
void | setStereo (BondStereo what)
| sets our stereo code More...
BondStereo | getStereo () const
| returns our stereo code More...
void | setStereoAtoms (unsigned int bgnIdx, unsigned int endIdx)
| sets the atoms to be considered as reference points for bond stereo More...
const INT_VECT & | getStereoAtoms () const
| returns the indices of our stereo atoms More...
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. More...
void | updatePropertyCache (bool strict=true)
| calculates any of our lazy `properties` More...
Public Member Functions inherited from RDKit::RDProps
| RDProps ()
| RDProps (const RDProps &rhs)
RDProps & | operator= (const RDProps &rhs)
void | clear ()
const Dict & | getDict () const
| gets the underlying Dictionary More...
Dict & | getDict ()
STR_VECT | getPropList (bool includePrivate=true, bool includeComputed=true) const
| returns a list with the names of our `properties` More...
template<typename T >
void | setProp (const std::string &key, T val, bool computed=false) const
| sets a `property` value More...
template<typename T >
void | getProp (const std::string &key, T &res) const
| allows retrieval of a particular property value More...
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. More...
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. More...
void | clearProp (const std::string &key) const
| clears the value of a `property` More...
void | clearComputedProps () const
| clears all of our `computed` `properties` More...
void | updateProps (const RDProps &source, bool preserveExisting=false)
| update the properties from another More...

## Protected Attributes

QUERYBOND_QUERY * | dp_query
Protected Attributes inherited from RDKit::Bond
bool | df_isAromatic
| sets our owning molecule More...
bool | df_isConjugated
std::uint8_t | d_bondType
std::uint8_t | d_dirTag
std::uint8_t | d_stereo
atomindex_t | d_index
atomindex_t | d_beginAtomIdx
atomindex_t | d_endAtomIdx
ROMol * | dp_mol
INT_VECT * | dp_stereoAtoms
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() [1/4]

RDKit::QueryBond::QueryBond | ( |  | ) |

inline

Definition at line 32 of file QueryBond.h.

## QueryBond() [2/4]

RDKit::QueryBond::QueryBond | ( | BondType | bT | ) |

explicit

initialize with a particular bond order

## QueryBond() [3/4]

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

inline explicit

initialize from a bond

Definition at line 36 of file QueryBond.h.

## QueryBond() [4/4]

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

inline

Definition at line 38 of file QueryBond.h.

## ~QueryBond()

RDKit::QueryBond::~QueryBond | ( |  | ) |

## Member Function Documentation

## copy()

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

virtual

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`
| ) |  |

virtual

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

inline virtual

returns our current query

Reimplemented from RDKit::Bond.

Definition at line 63 of file QueryBond.h.

## hasQuery()

bool RDKit::QueryBond::hasQuery | ( |  | ) | const

inline virtual

Reimplemented from RDKit::Bond.

Definition at line 60 of file QueryBond.h.

## Match()

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

virtual

returns true if we match Bond `what`

Reimplemented from RDKit::Bond.

## operator=()

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

## 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 | ) |

inline virtual

replaces our current query with the value passed in

Reimplemented from RDKit::Bond.

Definition at line 65 of file QueryBond.h.

## Member Data Documentation

## dp_query

QUERYBOND_QUERY* RDKit::QueryBond::dp_query

protected

Definition at line 94 of file QueryBond.h.

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

- QueryBond.h