rdkit.Chem.rdqueries module

Module containing RDKit functionality for querying molecules.

rdkit.Chem.rdqueries.AAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when AAtom is True.

C++ signature :

RDKit::QueryAtom* AAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.AHAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when AHAtom is True.

C++ signature :

RDKit::QueryAtom* AHAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.AtomNumEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where AtomNum is equal to the target value.

C++ signature :

RDKit::QueryAtom* AtomNumEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.AtomNumGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where AtomNum is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* AtomNumGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.AtomNumLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where AtomNum is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* AtomNumLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitDegreeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitDegree is equal to the target value.

C++ signature :

RDKit::QueryAtom* ExplicitDegreeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitDegreeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitDegree is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* ExplicitDegreeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitDegreeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitDegree is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* ExplicitDegreeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitValenceEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitValence is equal to the target value.

C++ signature :

RDKit::QueryAtom* ExplicitValenceEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitValenceGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitValence is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* ExplicitValenceGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.ExplicitValenceLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where ExplicitValence is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* ExplicitValenceLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.FormalChargeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where FormalCharge is equal to the target value.

C++ signature :

RDKit::QueryAtom* FormalChargeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.FormalChargeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where FormalCharge is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* FormalChargeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.FormalChargeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where FormalCharge is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* FormalChargeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HCountEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where HCount is equal to the target value.

C++ signature :

RDKit::QueryAtom* HCountEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HCountGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where HCount is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* HCountGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HCountLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where HCount is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* HCountLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HasBitVectPropWithValueQueryAtom((str)propname, (ExplicitBitVect)val[, (bool)negate=False[, (float)tolerance=0]]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ has the specified explicit bit vector value. The Tolerance is the allowed Tanimoto difference

C++ signature :

RDKit::QueryAtom* HasBitVectPropWithValueQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,ExplicitBitVect [,bool=False [,float=0]])

rdkit.Chem.rdqueries.HasBoolPropWithValueQueryAtom((str)propname, (bool)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ has the specified boolean value.

C++ signature :

RDKit::QueryAtom* HasBoolPropWithValueQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,bool [,bool=False])

rdkit.Chem.rdqueries.HasBoolPropWithValueQueryBond((str)propname, (bool)val[, (bool)negate=False]) → QueryBond :

Returns a QueryBond that matches when the property ‘propname’ has the specified boolean value.

C++ signature :

RDKit::QueryBond* HasBoolPropWithValueQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,bool [,bool=False])

rdkit.Chem.rdqueries.HasChiralTagQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when HasChiralTag is True.

C++ signature :

RDKit::QueryAtom* HasChiralTagQueryAtom([ bool=False])

rdkit.Chem.rdqueries.HasDoublePropWithValueQueryAtom((str)propname, (float)val[, (bool)negate=False[, (float)tolerance=0.0]]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ has the specified value +- tolerance

C++ signature :

RDKit::QueryAtom* HasDoublePropWithValueQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,double [,bool=False [,double=0.0]])

rdkit.Chem.rdqueries.HasDoublePropWithValueQueryBond((str)propname, (float)val[, (bool)negate=False[, (float)tolerance=0.0]]) → QueryBond :

Returns a QueryBond that matches when the property ‘propname’ has the specified value +- tolerance

C++ signature :

RDKit::QueryBond* HasDoublePropWithValueQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,double [,bool=False [,double=0.0]])

rdkit.Chem.rdqueries.HasIntPropWithValueQueryAtom((str)propname, (int)val[, (bool)negate=False[, (int)tolerance=0]]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ has the specified int value.

C++ signature :

RDKit::QueryAtom* HasIntPropWithValueQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,int [,bool=False [,int=0]])

rdkit.Chem.rdqueries.HasIntPropWithValueQueryBond((str)propname, (int)val[, (bool)negate=False[, (int)tolerance=0]]) → QueryBond :

Returns a QueryBond that matches when the property ‘propname’ has the specified int value.

C++ signature :

RDKit::QueryBond* HasIntPropWithValueQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,int [,bool=False [,int=0]])

rdkit.Chem.rdqueries.HasPropQueryAtom((str)propname[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ exists in the atom.

C++ signature :

RDKit::QueryAtom* HasPropQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

rdkit.Chem.rdqueries.HasPropQueryBond((str)propname[, (bool)negate=False]) → QueryBond :

Returns a QueryBond that matches when the property ‘propname’ exists in the bond.

C++ signature :

RDKit::QueryBond* HasPropQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond :

Returns a QueryBond that matches when the property ‘propname’ exists in the bond.

C++ signature :

RDKit::QueryBond* HasPropQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond :

Returns a QueryBond that matches when the property ‘propname’ exists in the bond.

C++ signature :

RDKit::QueryBond* HasPropQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

rdkit.Chem.rdqueries.HasStringPropWithValueQueryAtom((str)propname, (str)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches when the property ‘propname’ has the specified string value.

C++ signature :

RDKit::QueryAtom* HasStringPropWithValueQueryAtom(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

rdkit.Chem.rdqueries.HasStringPropWithValueQueryBond((str)propname, (str)val[, (bool)negate=False]) → QueryBond :

Returns a QueryBond that matches when the property ‘propname’ has the specified string value.

C++ signature :

RDKit::QueryBond* HasStringPropWithValueQueryBond(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

rdkit.Chem.rdqueries.HybridizationEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Hybridization is equal to the target value.

C++ signature :

RDKit::QueryAtom* HybridizationEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HybridizationGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Hybridization is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* HybridizationGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.HybridizationLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Hybridization is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* HybridizationLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.InNRingsEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where InNRings is equal to the target value.

C++ signature :

RDKit::QueryAtom* InNRingsEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.InNRingsGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where InNRings is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* InNRingsGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.InNRingsLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where InNRings is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* InNRingsLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.IsAliphaticQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when IsAliphatic is True.

C++ signature :

RDKit::QueryAtom* IsAliphaticQueryAtom([ bool=False])

rdkit.Chem.rdqueries.IsAromaticQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when IsAromatic is True.

C++ signature :

RDKit::QueryAtom* IsAromaticQueryAtom([ bool=False])

rdkit.Chem.rdqueries.IsBridgeheadQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when IsBridgehead is True.

C++ signature :

RDKit::QueryAtom* IsBridgeheadQueryAtom([ bool=False])

rdkit.Chem.rdqueries.IsInRingQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when IsInRing is True.

C++ signature :

RDKit::QueryAtom* IsInRingQueryAtom([ bool=False])

rdkit.Chem.rdqueries.IsUnsaturatedQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when IsUnsaturated is True.

C++ signature :

RDKit::QueryAtom* IsUnsaturatedQueryAtom([ bool=False])

rdkit.Chem.rdqueries.IsotopeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Isotope is equal to the target value.

C++ signature :

RDKit::QueryAtom* IsotopeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.IsotopeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Isotope is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* IsotopeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.IsotopeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Isotope is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* IsotopeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when MAtom is True.

C++ signature :

RDKit::QueryAtom* MAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.MHAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when MHAtom is True.

C++ signature :

RDKit::QueryAtom* MHAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.MassEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Mass is equal to the target value.

C++ signature :

RDKit::QueryAtom* MassEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MassGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Mass is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* MassGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MassLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where Mass is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* MassLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MinRingSizeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where MinRingSize is equal to the target value.

C++ signature :

RDKit::QueryAtom* MinRingSizeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MinRingSizeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where MinRingSize is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* MinRingSizeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MinRingSizeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where MinRingSize is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* MinRingSizeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.MissingChiralTagQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when MissingChiralTag is True.

C++ signature :

RDKit::QueryAtom* MissingChiralTagQueryAtom([ bool=False])

rdkit.Chem.rdqueries.NonHydrogenDegreeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NonHydrogenDegree is equal to the target value.

C++ signature :

RDKit::QueryAtom* NonHydrogenDegreeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NonHydrogenDegreeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NonHydrogenDegree is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NonHydrogenDegreeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NonHydrogenDegreeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NonHydrogenDegree is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NonHydrogenDegreeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumAliphaticHeteroatomNeighborsEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumAliphaticHeteroatomNeighbors is equal to the target value.

C++ signature :

RDKit::QueryAtom* NumAliphaticHeteroatomNeighborsEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumAliphaticHeteroatomNeighborsGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumAliphaticHeteroatomNeighbors is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumAliphaticHeteroatomNeighborsGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumAliphaticHeteroatomNeighborsLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumAliphaticHeteroatomNeighbors is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumAliphaticHeteroatomNeighborsLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumHeteroatomNeighborsEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumHeteroatomNeighbors is equal to the target value.

C++ signature :

RDKit::QueryAtom* NumHeteroatomNeighborsEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumHeteroatomNeighborsGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumHeteroatomNeighbors is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumHeteroatomNeighborsGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumHeteroatomNeighborsLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumHeteroatomNeighbors is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumHeteroatomNeighborsLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumRadicalElectronsEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumRadicalElectrons is equal to the target value.

C++ signature :

RDKit::QueryAtom* NumRadicalElectronsEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumRadicalElectronsGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumRadicalElectrons is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumRadicalElectronsGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.NumRadicalElectronsLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where NumRadicalElectrons is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* NumRadicalElectronsLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.QAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when QAtom is True.

C++ signature :

RDKit::QueryAtom* QAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.QHAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when QHAtom is True.

C++ signature :

RDKit::QueryAtom* QHAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.ReplaceAtomWithQueryAtom((Mol)mol, (Atom)atom) → Atom :

Changes the given atom in the molecule to a query atom and returns the atom which can then be modified, for example with additional query constraints added. The new atom is otherwise a copy of the old. If the atom already has a query, nothing will be changed.

C++ signature :

RDKit::Atom* ReplaceAtomWithQueryAtom(RDKit::ROMol {lvalue},RDKit::Atom {lvalue})

rdkit.Chem.rdqueries.RingBondCountEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where RingBondCount is equal to the target value.

C++ signature :

RDKit::QueryAtom* RingBondCountEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.RingBondCountGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where RingBondCount is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* RingBondCountGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.RingBondCountLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where RingBondCount is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* RingBondCountLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalDegreeEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalDegree is equal to the target value.

C++ signature :

RDKit::QueryAtom* TotalDegreeEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalDegreeGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalDegree is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* TotalDegreeGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalDegreeLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalDegree is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* TotalDegreeLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalValenceEqualsQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalValence is equal to the target value.

C++ signature :

RDKit::QueryAtom* TotalValenceEqualsQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalValenceGreaterQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalValence is equal to the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* TotalValenceGreaterQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.TotalValenceLessQueryAtom((int)val[, (bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms where TotalValence is less than the target value. NOTE: the direction of comparison is reversed relative to the C++ API

C++ signature :

RDKit::QueryAtom* TotalValenceLessQueryAtom(int [,bool=False])

rdkit.Chem.rdqueries.XAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when XAtom is True.

C++ signature :

RDKit::QueryAtom* XAtomQueryAtom([ bool=False])

rdkit.Chem.rdqueries.XHAtomQueryAtom([(bool)negate=False]) → QueryAtom :

Returns a QueryAtom that matches atoms when XHAtom is True.

C++ signature :

RDKit::QueryAtom* XHAtomQueryAtom([ bool=False])