#include <GraphMol/RDKitBase.h>#include <Query/QueryObjects.h>Go to the source code of this file.
Namespaces | |
| namespace | RDKit |
Classes | |
| class | RDKit::AtomRingQuery |
| class | RDKit::RecursiveStructureQuery |
| allows use of recursive structure queries (e.g. recursive SMARTS) More... | |
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 |
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::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::queryAtomFormalCharge (Atom const *at) |
| static int | RDKit::queryAtomHybridization (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::queryIsAtomInNRings (Atom const *at) |
| static int | RDKit::queryIsAtomInRing (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) |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomNumEqualsQuery (int what) |
| returns a Query for matching atomic number | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomImplicitValenceQuery (int what) |
| returns a Query for matching implicit valence | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomExplicitValenceQuery (int what) |
| returns a Query for matching explicit valence | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomTotalValenceQuery (int what) |
| returns a Query for matching total valence | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomExplicitDegreeQuery (int what) |
| returns a Query for matching explicit valence | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomTotalDegreeQuery (int what) |
| returns a Query for matching atomic degree | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomHCountQuery (int what) |
| returns a Query for matching hydrogen count | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomAromaticQuery () |
returns a Query for matching the isAromatic flag | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomAliphaticQuery () |
| returns a Query for matching aliphatic atoms | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomMassQuery (int what) |
| returns a Query for matching atoms with a particular mass (for isotopes) | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomFormalChargeQuery (int what) |
| returns a Query for matching formal charge | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomHybridizationQuery (int what) |
| returns a Query for matching hybridization | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomUnsaturatedQuery () |
| returns a Query for matching atoms with unsaturation: | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomInRingQuery () |
| returns a Query for matching ring atoms | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomInNRingsQuery (int what) |
| returns a Query for matching atoms in a particular number of rings | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomInRingOfSizeQuery (int tgt) |
| returns a Query for matching atoms in rings of a particular size | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomMinRingSizeQuery (int tgt) |
| returns a Query for matching an atom's minimum ring size | |
| ATOM_EQUALS_QUERY * | RDKit::makeAtomRingBondCountQuery (int what) |
| returns a Query for matching atoms with a particular number of ring bonds | |
| BOND_EQUALS_QUERY * | RDKit::makeBondOrderEqualsQuery (Bond::BondType what) |
| returns a Query for matching bond orders | |
| BOND_EQUALS_QUERY * | RDKit::makeBondDirEqualsQuery (Bond::BondDir what) |
| returns a Query for matching bond directions | |
| BOND_EQUALS_QUERY * | RDKit::makeBondIsInRingQuery () |
| returns a Query for matching ring bonds | |
| BOND_EQUALS_QUERY * | RDKit::makeBondInRingOfSizeQuery (int what) |
| returns a Query for matching bonds in rings of a particular size | |
| BOND_EQUALS_QUERY * | RDKit::makeBondMinRingSizeQuery (int what) |
| returns a Query for matching a bond's minimum ring size | |
| BOND_EQUALS_QUERY * | RDKit::makeBondInNRingsQuery (int tgt) |
| returns a Query for matching bonds in a particular number of rings | |
| BOND_NULL_QUERY * | RDKit::makeBondNullQuery () |
| returns a Query for matching any bond | |
| ATOM_NULL_QUERY * | RDKit::makeAtomNullQuery () |
| returns a Query for matching any atom | |
| static int | RDKit::queryAtomRingMembership (Atom const *at) |
| template<typename T> | |
| int | RDKit::nullDataFun (T arg) |
| template<typename T> | |
| bool | RDKit::nullQueryFun (T arg) |
Variables | |
| static int | RDKit::massIntegerConversionFactor = 1000 |
Definition in file QueryOps.h.
1.5.6