RDKit: QueryOps.h File Reference

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QueryOps.h File Reference
`#include <GraphMol/RDKitBase.h>`
`#include <Query/QueryObjects.h>`
`#include <Query/Query.h>`

Go to the source code of this file.

## Classes
class | RDKit::AtomRingQuery
class | RDKit::RecursiveStructureQuery
| allows use of recursive structure queries (e.g. recursive SMARTS) More...
class | RDKit::HasPropQuery< TargetPtr >
class | RDKit::HasPropWithValueQuery< TargetPtr, T >
class | RDKit::HasPropWithValueQuery< TargetPtr, std::string >

## Namespaces
| RDKit
| Std stuff.

## Typedefs
typedef Queries::Query< bool, Atom const *, true > | RDKit::ATOM_BOOL_QUERY
typedef Queries::Query< bool, Bond const *, true > | RDKit::BOND_BOOL_QUERY
typedef Queries::AndQuery< int, Atom const *, true > | RDKit::ATOM_AND_QUERY
typedef Queries::AndQuery< int, Bond const *, true > | RDKit::BOND_AND_QUERY
typedef Queries::OrQuery< int, Atom const *, true > | RDKit::ATOM_OR_QUERY
typedef Queries::OrQuery< int, Bond const *, true > | RDKit::BOND_OR_QUERY
typedef Queries::XOrQuery< int, Atom const *, true > | RDKit::ATOM_XOR_QUERY
typedef Queries::XOrQuery< int, Bond const *, true > | RDKit::BOND_XOR_QUERY
typedef Queries::EqualityQuery< int, Atom const *, true > | RDKit::ATOM_EQUALS_QUERY
typedef Queries::EqualityQuery< int, Bond const *, true > | RDKit::BOND_EQUALS_QUERY
typedef Queries::GreaterQuery< int, Atom const *, true > | RDKit::ATOM_GREATER_QUERY
typedef Queries::GreaterQuery< int, Bond const *, true > | RDKit::BOND_GREATER_QUERY
typedef Queries::GreaterEqualQuery< int, Atom const *, true > | RDKit::ATOM_GREATEREQUAL_QUERY
typedef Queries::GreaterEqualQuery< int, Bond const *, true > | RDKit::BOND_GREATEREQUAL_QUERY
typedef Queries::LessQuery< int, Atom const *, true > | RDKit::ATOM_LESS_QUERY
typedef Queries::LessQuery< int, Bond const *, true > | RDKit::BOND_LESS_QUERY
typedef Queries::LessEqualQuery< int, Atom const *, true > | RDKit::ATOM_LESSEQUAL_QUERY
typedef Queries::LessEqualQuery< int, Bond const *, true > | RDKit::BOND_LESSEQUAL_QUERY
typedef Queries::RangeQuery< int, Atom const *, true > | RDKit::ATOM_RANGE_QUERY
typedef Queries::RangeQuery< int, Bond const *, true > | RDKit::BOND_RANGE_QUERY
typedef Queries::SetQuery< int, Atom const *, true > | RDKit::ATOM_SET_QUERY
typedef Queries::SetQuery< int, Bond const *, true > | RDKit::BOND_SET_QUERY
typedef Queries::Query< int, Bond const *, true > | RDKit::BOND_NULL_QUERY
typedef Queries::Query< int, Atom const *, true > | RDKit::ATOM_NULL_QUERY
typedef Atom const * | RDKit::ConstAtomPtr
typedef Bond const * | RDKit::ConstBondPtr
typedef Queries::EqualityQuery< int, Atom const *, true > | RDKit::ATOM_PROP_QUERY
typedef Queries::EqualityQuery< int, Bond const *, true > | RDKit::BOND_PROP_QUERY

## Functions
static int | RDKit::queryAtomAromatic (Atom const *at)
static int | RDKit::queryAtomAliphatic (Atom const *at)
static int | RDKit::queryAtomExplicitDegree (Atom const *at)
static int | RDKit::queryAtomTotalDegree (Atom const *at)
static int | RDKit::queryAtomHeavyAtomDegree (Atom const *at)
static int | RDKit::queryAtomHCount (Atom const *at)
static int | RDKit::queryAtomImplicitHCount (Atom const *at)
static int | RDKit::queryAtomHasImplicitH (Atom const *at)
static int | RDKit::queryAtomImplicitValence (Atom const *at)
static int | RDKit::queryAtomExplicitValence (Atom const *at)
static int | RDKit::queryAtomTotalValence (Atom const *at)
static int | RDKit::queryAtomUnsaturated (Atom const *at)
static int | RDKit::queryAtomNum (Atom const *at)
static int | RDKit::queryAtomMass (Atom const *at)
static int | RDKit::queryAtomIsotope (Atom const *at)
static int | RDKit::queryAtomFormalCharge (Atom const *at)
static int | RDKit::queryAtomHybridization (Atom const *at)
static int | RDKit::queryAtomNumRadicalElectrons (Atom const *at)
static int | RDKit::queryAtomHasChiralTag (Atom const *at)
static int | RDKit::queryAtomMissingChiralTag (Atom const *at)
unsigned int | RDKit::queryAtomBondProduct (Atom const *at)
unsigned int | RDKit::queryAtomAllBondProduct (Atom const *at)
static int | RDKit::queryBondOrder (Bond const *bond)
static int | RDKit::queryBondDir (Bond const *bond)
static int | RDKit::queryIsBondInNRings (Bond const *at)
static int | RDKit::queryBondHasStereo (Bond const *bnd)
static int | RDKit::queryIsAtomInNRings (Atom const *at)
static int | RDKit::queryIsAtomInRing (Atom const *at)
static int | RDKit::queryAtomHasRingBond (Atom const *at)
static int | RDKit::queryIsBondInRing (Bond const *bond)
static int | RDKit::queryAtomMinRingSize (Atom const *at)
static int | RDKit::queryBondMinRingSize (Bond const *bond)
static int | RDKit::queryAtomRingBondCount (Atom const *at)
template<int tgt>
int | RDKit::queryAtomIsInRingOfSize (Atom const *at)
template<int tgt>
int | RDKit::queryBondIsInRingOfSize (Bond const *bond)
template<class T >
T * | RDKit::makeAtomSimpleQuery (int what, int func(Atom const *), const std::string &description="Atom Simple")
template<class T >
T * | RDKit::makeAtomNumQuery (int what, const std::string &descr)
| returns a Query for matching atomic number More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomNumQuery (int what)
template<class T >
T * | RDKit::makeAtomImplicitValenceQuery (int what, const std::string &descr)
| returns a Query for matching implicit valence More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomImplicitValenceQuery (int what)
template<class T >
T * | RDKit::makeAtomExplicitValenceQuery (int what, const std::string &descr)
| returns a Query for matching explicit valence More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomExplicitValenceQuery (int what)
template<class T >
T * | RDKit::makeAtomTotalValenceQuery (int what, const std::string &descr)
| returns a Query for matching total valence More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomTotalValenceQuery (int what)
template<class T >
T * | RDKit::makeAtomExplicitDegreeQuery (int what, const std::string &descr)
| returns a Query for matching explicit degree More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomExplicitDegreeQuery (int what)
template<class T >
T * | RDKit::makeAtomTotalDegreeQuery (int what, const std::string &descr)
| returns a Query for matching atomic degree More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomTotalDegreeQuery (int what)
template<class T >
T * | RDKit::makeAtomHeavyAtomDegreeQuery (int what, const std::string &descr)
| returns a Query for matching heavy atom degree More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomHeavyAtomDegreeQuery (int what)
template<class T >
T * | RDKit::makeAtomHCountQuery (int what, const std::string &descr)
| returns a Query for matching hydrogen count More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomHCountQuery (int what)
template<class T >
T * | RDKit::makeAtomHasImplicitHQuery (const std::string &descr)
| returns a Query for matching ring atoms More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomHasImplicitHQuery ()
template<class T >
T * | RDKit::makeAtomImplicitHCountQuery (int what, const std::string &descr)
| returns a Query for matching implicit hydrogen count More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomImplicitHCountQuery (int what)
template<class T >
T * | RDKit::makeAtomAromaticQuery (const std::string &descr)
| returns a Query for matching the `isAromatic` flag More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomAromaticQuery ()
template<class T >
T * | RDKit::makeAtomAliphaticQuery (const std::string &descr)
| returns a Query for matching aliphatic atoms More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomAliphaticQuery ()
template<class T >
T * | RDKit::makeAtomMassQuery (int what, const std::string &descr)
| returns a Query for matching atoms with a particular mass More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomMassQuery (int what)
template<class T >
T * | RDKit::makeAtomIsotopeQuery (int what, const std::string &descr)
| returns a Query for matching atoms with a particular isotope More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomIsotopeQuery (int what)
template<class T >
T * | RDKit::makeAtomFormalChargeQuery (int what, const std::string &descr)
| returns a Query for matching formal charge More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomFormalChargeQuery (int what)
template<class T >
T * | RDKit::makeAtomHybridizationQuery (int what, const std::string &descr)
| returns a Query for matching hybridization More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomHybridizationQuery (int what)
template<class T >
T * | RDKit::makeAtomNumRadicalElectronsQuery (int what, const std::string &descr)
| returns a Query for matching the number of radical electrons More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomNumRadicalElectronsQuery (int what)
template<class T >
T * | RDKit::makeAtomHasChiralTagQuery (const std::string &descr)
ATOM_EQUALS_QUERY * | RDKit::makeAtomHasChiralTagQuery ()
template<class T >
T * | RDKit::makeAtomMissingChiralTagQuery (const std::string &descr)
ATOM_EQUALS_QUERY * | RDKit::makeAtomMissingChiralTagQuery ()
template<class T >
T * | RDKit::makeAtomUnsaturatedQuery (const std::string &descr)
| returns a Query for matching atoms with unsaturation: More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomUnsaturatedQuery ()
template<class T >
T * | RDKit::makeAtomInRingQuery (const std::string &descr)
| returns a Query for matching ring atoms More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomInRingQuery ()
template<class T >
T * | RDKit::makeAtomInNRingsQuery (int what, const std::string &descr)
| returns a Query for matching atoms in a particular number of rings More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomInNRingsQuery (int what)
ATOM_EQUALS_QUERY * | RDKit::makeAtomInRingOfSizeQuery (int tgt)
| returns a Query for matching atoms in rings of a particular size More...
template<class T >
T * | RDKit::makeAtomMinRingSizeQuery (int tgt, const std::string &descr)
| returns a Query for matching an atom's minimum ring size More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomMinRingSizeQuery (int tgt)
template<class T >
T * | RDKit::makeAtomRingBondCountQuery (int what, const std::string &descr)
| returns a Query for matching atoms with a particular number of ring bonds More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomRingBondCountQuery (int what)
ATOM_EQUALS_QUERY * | RDKit::makeAAtomQuery ()
| returns a Query for matching generic A atoms (heavy atoms) More...
ATOM_EQUALS_QUERY * | RDKit::makeAHAtomQuery ()
| returns a Query for matching generic AH atoms (any atom) More...
ATOM_OR_QUERY * | RDKit::makeQAtomQuery ()
| returns a Query for matching generic Q atoms (heteroatoms) More...
ATOM_EQUALS_QUERY * | RDKit::makeQHAtomQuery ()
| returns a Query for matching generic QH atoms (heteroatom or H) More...
ATOM_OR_QUERY * | RDKit::makeXAtomQuery ()
| returns a Query for matching generic X atoms (halogens) More...
ATOM_OR_QUERY * | RDKit::makeXHAtomQuery ()
| returns a Query for matching generic XH atoms (halogen or H) More...
ATOM_OR_QUERY * | RDKit::makeMAtomQuery ()
| returns a Query for matching generic M atoms (metals) More...
ATOM_OR_QUERY * | RDKit::makeMHAtomQuery ()
| returns a Query for matching generic MH atoms (metals or H) More...
template<class T >
T * | RDKit::makeAtomHasRingBondQuery (const std::string &descr)
| returns a Query for matching atoms that have ring bonds More...
ATOM_EQUALS_QUERY * | RDKit::makeAtomHasRingBondQuery ()
BOND_EQUALS_QUERY * | RDKit::makeBondOrderEqualsQuery (Bond::BondType what)
| returns a Query for matching bond orders More...
BOND_EQUALS_QUERY * | RDKit::makeBondDirEqualsQuery (Bond::BondDir what)
| returns a Query for matching bond directions More...
BOND_EQUALS_QUERY * | RDKit::makeBondHasStereoQuery ()
| returns a Query for matching bonds with stereo set More...
BOND_EQUALS_QUERY * | RDKit::makeBondIsInRingQuery ()
| returns a Query for matching ring bonds More...
BOND_EQUALS_QUERY * | RDKit::makeBondInRingOfSizeQuery (int what)
| returns a Query for matching bonds in rings of a particular size More...
BOND_EQUALS_QUERY * | RDKit::makeBondMinRingSizeQuery (int what)
| returns a Query for matching a bond's minimum ring size More...
BOND_EQUALS_QUERY * | RDKit::makeBondInNRingsQuery (int tgt)
| returns a Query for matching bonds in a particular number of rings More...
BOND_NULL_QUERY * | RDKit::makeBondNullQuery ()
| returns a Query for matching any bond More...
ATOM_NULL_QUERY * | RDKit::makeAtomNullQuery ()
| returns a Query for matching any atom More...
static int | RDKit::queryAtomRingMembership (Atom const *at)
template<typename T >
int | RDKit::nullDataFun (T)
template<typename T >
bool | RDKit::nullQueryFun (T)
template<class Target >
Queries::EqualityQuery< int, const Target *, true > * | RDKit::makeHasPropQuery (const std::string &property)
| returns a Query for matching atoms that have a particular property More...
template<class Target , class T >
Queries::EqualityQuery< int, const Target *, true > * | RDKit::makePropQuery (const std::string &propname, const T &val, const T &tolerance=T())
bool | RDKit::isComplexQuery (const Bond *b)
bool | RDKit::isComplexQuery (const Atom *a)
bool | RDKit::isAtomAromatic (const Atom *a)

## Variables
const int | RDKit::massIntegerConversionFactor = 1000