Package rdkit :: Package Chem :: Module rdqueries
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Module rdqueries

Module containing RDKit functionality for querying molecules.

Functions [hide private]
 
AtomNumEqualsQueryAtom(...)
AtomNumEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where AtomNum is equal to the target value.
 
AtomNumGreaterQueryAtom(...)
AtomNumGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where AtomNum is equal to the target value.
 
AtomNumLessQueryAtom(...)
AtomNumLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where AtomNum is less than the target value.
 
ExplicitDegreeEqualsQueryAtom(...)
ExplicitDegreeEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitDegree is equal to the target value.
 
ExplicitDegreeGreaterQueryAtom(...)
ExplicitDegreeGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitDegree is equal to the target value.
 
ExplicitDegreeLessQueryAtom(...)
ExplicitDegreeLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitDegree is less than the target value.
 
ExplicitValenceEqualsQueryAtom(...)
ExplicitValenceEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitValence is equal to the target value.
 
ExplicitValenceGreaterQueryAtom(...)
ExplicitValenceGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitValence is equal to the target value.
 
ExplicitValenceLessQueryAtom(...)
ExplicitValenceLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where ExplicitValence is less than the target value.
 
FormalChargeEqualsQueryAtom(...)
FormalChargeEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where FormalCharge is equal to the target value.
 
FormalChargeGreaterQueryAtom(...)
FormalChargeGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where FormalCharge is equal to the target value.
 
FormalChargeLessQueryAtom(...)
FormalChargeLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where FormalCharge is less than the target value.
 
HCountEqualsQueryAtom(...)
HCountEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where HCount is equal to the target value.
 
HCountGreaterQueryAtom(...)
HCountGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where HCount is equal to the target value.
 
HCountLessQueryAtom(...)
HCountLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where HCount is less than the target value.
 
HasBoolPropWithValueQueryAtom(...)
HasBoolPropWithValueQueryAtom( (str)propname, (bool)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches when the propery 'propname' has the specified boolean value.
 
HasBoolPropWithValueQueryBond(...)
HasBoolPropWithValueQueryBond( (str)propname, (bool)val [, (bool)negate=False]) -> QueryBond : Returns a QueryBond that matches when the propery 'propname' has the specified boolean value.
 
HasChiralTagQueryAtom(...)
HasChiralTagQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when HasChiralTag is True.
 
HasDoublePropWithValueQueryAtom(...)
HasDoublePropWithValueQueryAtom( (str)propname, (float)val [, (bool)negate=False [, (float)tolerance=0.0]]) -> QueryAtom : Returns a QueryAtom that matches when the propery 'propname' has the specified value +- tolerance
 
HasDoublePropWithValueQueryBond(...)
HasDoublePropWithValueQueryBond( (str)propname, (float)val [, (bool)negate=False [, (float)tolerance=0.0]]) -> QueryBond : Returns a QueryBond that matches when the propery 'propname' has the specified value +- tolerance
 
HasIntPropWithValueQueryAtom(...)
HasIntPropWithValueQueryAtom( (str)propname, (int)val [, (bool)negate=False [, (int)tolerance=0]]) -> QueryAtom : Returns a QueryAtom that matches when the propery 'propname' has the specified int value.
 
HasIntPropWithValueQueryBond(...)
HasIntPropWithValueQueryBond( (str)propname, (int)val [, (bool)negate=False [, (int)tolerance=0]]) -> QueryBond : Returns a QueryBond that matches when the propery 'propname' has the specified int value.
 
HasPropQueryAtom(...)
HasPropQueryAtom( (str)propname [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches when the propery 'propname' exists in the atom.
 
HasPropQueryBond(...)
HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond : Returns a QueryBond that matches when the propery 'propname' exists in the bond.
 
HasStringPropWithValueQueryAtom(...)
HasStringPropWithValueQueryAtom( (str)propname, (str)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches when the propery 'propname' has the specified string value.
 
HasStringPropWithValueQueryBond(...)
HasStringPropWithValueQueryBond( (str)propname, (str)val [, (bool)negate=False]) -> QueryBond : Returns a QueryBond that matches when the propery 'propname' has the specified string value.
 
HybridizationEqualsQueryAtom(...)
HybridizationEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Hybridization is equal to the target value.
 
HybridizationGreaterQueryAtom(...)
HybridizationGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Hybridization is equal to the target value.
 
HybridizationLessQueryAtom(...)
HybridizationLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Hybridization is less than the target value.
 
InNRingsEqualsQueryAtom(...)
InNRingsEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where InNRings is equal to the target value.
 
InNRingsGreaterQueryAtom(...)
InNRingsGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where InNRings is equal to the target value.
 
InNRingsLessQueryAtom(...)
InNRingsLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where InNRings is less than the target value.
 
IsAliphaticQueryAtom(...)
IsAliphaticQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when IsAliphatic is True.
 
IsAromaticQueryAtom(...)
IsAromaticQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when IsAromatic is True.
 
IsInRingQueryAtom(...)
IsInRingQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when IsInRing is True.
 
IsUnsaturatedQueryAtom(...)
IsUnsaturatedQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when IsUnsaturated is True.
 
IsotopeEqualsQueryAtom(...)
IsotopeEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Isotope is equal to the target value.
 
IsotopeGreaterQueryAtom(...)
IsotopeGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Isotope is equal to the target value.
 
IsotopeLessQueryAtom(...)
IsotopeLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Isotope is less than the target value.
 
MassEqualsQueryAtom(...)
MassEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Mass is equal to the target value.
 
MassGreaterQueryAtom(...)
MassGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Mass is equal to the target value.
 
MassLessQueryAtom(...)
MassLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where Mass is less than the target value.
 
MinRingSizeEqualsQueryAtom(...)
MinRingSizeEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where MinRingSize is equal to the target value.
 
MinRingSizeGreaterQueryAtom(...)
MinRingSizeGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where MinRingSize is equal to the target value.
 
MinRingSizeLessQueryAtom(...)
MinRingSizeLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where MinRingSize is less than the target value.
 
MissingChiralTagQueryAtom(...)
MissingChiralTagQueryAtom([ (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms when MissingChiralTag is True.
 
NumRadicalElectronsEqualsQueryAtom(...)
NumRadicalElectronsEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where NumRadicalElectrons is equal to the target value.
 
NumRadicalElectronsGreaterQueryAtom(...)
NumRadicalElectronsGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where NumRadicalElectrons is equal to the target value.
 
NumRadicalElectronsLessQueryAtom(...)
NumRadicalElectronsLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where NumRadicalElectrons is less than the target value.
 
RingBondCountEqualsQueryAtom(...)
RingBondCountEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where RingBondCount is equal to the target value.
 
RingBondCountGreaterQueryAtom(...)
RingBondCountGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where RingBondCount is equal to the target value.
 
RingBondCountLessQueryAtom(...)
RingBondCountLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where RingBondCount is less than the target value.
 
TotalDegreeEqualsQueryAtom(...)
TotalDegreeEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalDegree is equal to the target value.
 
TotalDegreeGreaterQueryAtom(...)
TotalDegreeGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalDegree is equal to the target value.
 
TotalDegreeLessQueryAtom(...)
TotalDegreeLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalDegree is less than the target value.
 
TotalValenceEqualsQueryAtom(...)
TotalValenceEqualsQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalValence is equal to the target value.
 
TotalValenceGreaterQueryAtom(...)
TotalValenceGreaterQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalValence is equal to the target value.
 
TotalValenceLessQueryAtom(...)
TotalValenceLessQueryAtom( (int)val [, (bool)negate=False]) -> QueryAtom : Returns a QueryAtom that matches atoms where TotalValence is less than the target value.
Variables [hide private]
  __package__ = None
hash(x)
Function Details [hide private]

AtomNumEqualsQueryAtom(...)

 

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])

AtomNumGreaterQueryAtom(...)

 

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])

AtomNumLessQueryAtom(...)

 

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])

ExplicitDegreeEqualsQueryAtom(...)

 

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])

ExplicitDegreeGreaterQueryAtom(...)

 

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])

ExplicitDegreeLessQueryAtom(...)

 

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])

ExplicitValenceEqualsQueryAtom(...)

 

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])

ExplicitValenceGreaterQueryAtom(...)

 

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])

ExplicitValenceLessQueryAtom(...)

 

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])

FormalChargeEqualsQueryAtom(...)

 

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])

FormalChargeGreaterQueryAtom(...)

 

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])

FormalChargeLessQueryAtom(...)

 

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])

HCountEqualsQueryAtom(...)

 

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])

HCountGreaterQueryAtom(...)

 

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])

HCountLessQueryAtom(...)

 

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])

HasBoolPropWithValueQueryAtom(...)

 

HasBoolPropWithValueQueryAtom( (str)propname, (bool)val [, (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches when the propery 'propname' has the specified boolean value.

    C++ signature :
        RDKit::QueryAtom* HasBoolPropWithValueQueryAtom(std::string,bool [,bool=False])

HasBoolPropWithValueQueryBond(...)

 

HasBoolPropWithValueQueryBond( (str)propname, (bool)val [, (bool)negate=False]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' has the specified boolean value.

    C++ signature :
        RDKit::QueryBond* HasBoolPropWithValueQueryBond(std::string,bool [,bool=False])

HasChiralTagQueryAtom(...)

 

HasChiralTagQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when HasChiralTag is True.

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

HasDoublePropWithValueQueryAtom(...)

 

HasDoublePropWithValueQueryAtom( (str)propname, (float)val [, (bool)negate=False [, (float)tolerance=0.0]]) -> QueryAtom :
    Returns a QueryAtom that matches when the propery 'propname' has the specified value +- tolerance

    C++ signature :
        RDKit::QueryAtom* HasDoublePropWithValueQueryAtom(std::string,double [,bool=False [,double=0.0]])

HasDoublePropWithValueQueryBond(...)

 

HasDoublePropWithValueQueryBond( (str)propname, (float)val [, (bool)negate=False [, (float)tolerance=0.0]]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' has the specified value +- tolerance

    C++ signature :
        RDKit::QueryBond* HasDoublePropWithValueQueryBond(std::string,double [,bool=False [,double=0.0]])

HasIntPropWithValueQueryAtom(...)

 

HasIntPropWithValueQueryAtom( (str)propname, (int)val [, (bool)negate=False [, (int)tolerance=0]]) -> QueryAtom :
    Returns a QueryAtom that matches when the propery 'propname' has the specified int value.

    C++ signature :
        RDKit::QueryAtom* HasIntPropWithValueQueryAtom(std::string,int [,bool=False [,int=0]])

HasIntPropWithValueQueryBond(...)

 

HasIntPropWithValueQueryBond( (str)propname, (int)val [, (bool)negate=False [, (int)tolerance=0]]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' has the specified int value.

    C++ signature :
        RDKit::QueryBond* HasIntPropWithValueQueryBond(std::string,int [,bool=False [,int=0]])

HasPropQueryAtom(...)

 

HasPropQueryAtom( (str)propname [, (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches when the propery 'propname' exists in the atom.

    C++ signature :
        RDKit::QueryAtom* HasPropQueryAtom(std::string [,bool=False])

HasPropQueryBond(...)

 

HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' exists in the bond.

    C++ signature :
        RDKit::QueryBond* HasPropQueryBond(std::string [,bool=False])

HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' exists in the bond.

    C++ signature :
        RDKit::QueryBond* HasPropQueryBond(std::string [,bool=False])

HasPropQueryBond( (str)propname [, (bool)negate=False]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' exists in the bond.

    C++ signature :
        RDKit::QueryBond* HasPropQueryBond(std::string [,bool=False])

HasStringPropWithValueQueryAtom(...)

 

HasStringPropWithValueQueryAtom( (str)propname, (str)val [, (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches when the propery 'propname' has the specified string value.

    C++ signature :
        RDKit::QueryAtom* HasStringPropWithValueQueryAtom(std::string,std::string [,bool=False])

HasStringPropWithValueQueryBond(...)

 

HasStringPropWithValueQueryBond( (str)propname, (str)val [, (bool)negate=False]) -> QueryBond :
    Returns a QueryBond that matches when the propery 'propname' has the specified string value.

    C++ signature :
        RDKit::QueryBond* HasStringPropWithValueQueryBond(std::string,std::string [,bool=False])

HybridizationEqualsQueryAtom(...)

 

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])

HybridizationGreaterQueryAtom(...)

 

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])

HybridizationLessQueryAtom(...)

 

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])

InNRingsEqualsQueryAtom(...)

 

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])

InNRingsGreaterQueryAtom(...)

 

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])

InNRingsLessQueryAtom(...)

 

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])

IsAliphaticQueryAtom(...)

 

IsAliphaticQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when IsAliphatic is True.

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

IsAromaticQueryAtom(...)

 

IsAromaticQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when IsAromatic is True.

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

IsInRingQueryAtom(...)

 

IsInRingQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when IsInRing is True.

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

IsUnsaturatedQueryAtom(...)

 

IsUnsaturatedQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when IsUnsaturated is True.

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

IsotopeEqualsQueryAtom(...)

 

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])

IsotopeGreaterQueryAtom(...)

 

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])

IsotopeLessQueryAtom(...)

 

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])

MassEqualsQueryAtom(...)

 

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])

MassGreaterQueryAtom(...)

 

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])

MassLessQueryAtom(...)

 

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])

MinRingSizeEqualsQueryAtom(...)

 

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])

MinRingSizeGreaterQueryAtom(...)

 

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])

MinRingSizeLessQueryAtom(...)

 

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])

MissingChiralTagQueryAtom(...)

 

MissingChiralTagQueryAtom([  (bool)negate=False]) -> QueryAtom :
    Returns a QueryAtom that matches atoms when MissingChiralTag is True.

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

NumRadicalElectronsEqualsQueryAtom(...)

 

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])

NumRadicalElectronsGreaterQueryAtom(...)

 

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])

NumRadicalElectronsLessQueryAtom(...)

 

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])

RingBondCountEqualsQueryAtom(...)

 

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])

RingBondCountGreaterQueryAtom(...)

 

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])

RingBondCountLessQueryAtom(...)

 

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])

TotalDegreeEqualsQueryAtom(...)

 

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])

TotalDegreeGreaterQueryAtom(...)

 

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])

TotalDegreeLessQueryAtom(...)

 

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])

TotalValenceEqualsQueryAtom(...)

 

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])

TotalValenceGreaterQueryAtom(...)

 

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])

TotalValenceLessQueryAtom(...)

 

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])