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