rdkit.Chem.rdTautomerQuery module — The RDKit 2025.09.6 documentation

# rdkit.Chem.rdTautomerQuery module

rdkit.Chem.rdTautomerQuery.PatternFingerprintTautomerTarget((rdkit.Chem.rdchem.Mol)target[, (int)fingerprintSize=2048]) → rdkit.DataStructs.cDataStructs.ExplicitBitVect :
  C++ signature :

    ExplicitBitVect* PatternFingerprintTautomerTarget(RDKit::ROMol [,unsigned int=2048])

class rdkit.Chem.rdTautomerQuery.TautomerQuery((rdkit.Chem.rdMolDescriptors.AtomPairsParameters)arg1, (rdkit.Chem.rdchem.Mol)arg2) → object :

  Bases: `instance`

  The Tautomer Query Class. Creates a query that enables structure search accounting for matching of Tautomeric forms

  > C++ signature :

  >   void* __init__(boost::python::api::object,RDKit::ROMol)

  __init__( (rdkit.Chem.rdMolDescriptors.AtomPairsParameters)arg1, (rdkit.Chem.rdchem.Mol)arg2, (str)arg3) -> object :

  > C++ signature :

  >   void* __init__(boost::python::api::object,RDKit::ROMol,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

  __init__( (object)self, (str)pickle) -> None :

  > C++ signature :

  >   void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

  GetModifiedAtoms((TautomerQuery)self) → rdkit.rdBase.UnsignedLong_Vect :
    C++ signature :

      std::vector<unsigned long, std::allocator<unsigned long> > GetModifiedAtoms(RDKit::TautomerQuery {lvalue})

  GetModifiedBonds((TautomerQuery)self) → rdkit.rdBase.UnsignedLong_Vect :
    C++ signature :

      std::vector<unsigned long, std::allocator<unsigned long> > GetModifiedBonds(RDKit::TautomerQuery {lvalue})

  GetSubstructMatch((TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target[, (bool)useChirality=False[, (bool)useQueryQueryMatches=False]]) → object :

    > C++ signature :

    >   _object* GetSubstructMatch(RDKit::TautomerQuery,RDKit::ROMol [,bool=False [,bool=False]])

    GetSubstructMatch( (TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target, (rdkit.Chem.rdchem.SubstructMatchParameters)params) -> object :

    > C++ signature :

    >   _object* GetSubstructMatch(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)

  GetSubstructMatches((TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target[, (bool)uniquify=True[, (bool)useChirality=False[, (bool)useQueryQueryMatches=False[, (int)maxMatches=1000]]]]) → object :

    > C++ signature :

    >   _object* GetSubstructMatches(RDKit::TautomerQuery,RDKit::ROMol [,bool=True [,bool=False [,bool=False [,unsigned int=1000]]]])

    GetSubstructMatches( (TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target, (rdkit.Chem.rdchem.SubstructMatchParameters)params) -> object :

    > C++ signature :

    >   _object* GetSubstructMatches(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)

  GetSubstructMatchesWithTautomers((TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target[, (bool)uniquify=True[, (bool)useChirality=False[, (bool)useQueryQueryMatches=False[, (int)maxMatches=1000]]]]) → object :

    > C++ signature :

    >   _object* GetSubstructMatchesWithTautomers(RDKit::TautomerQuery,RDKit::ROMol [,bool=True [,bool=False [,bool=False [,unsigned int=1000]]]])

    GetSubstructMatchesWithTautomers( (TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target, (rdkit.Chem.rdchem.SubstructMatchParameters)params) -> object :

    > C++ signature :

    >   _object* GetSubstructMatchesWithTautomers(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)

  GetTautomers((TautomerQuery)self) → object :
    C++ signature :

      _object* GetTautomers(RDKit::TautomerQuery)

  GetTemplateMolecule((TautomerQuery)self) → rdkit.Chem.rdchem.Mol :
    C++ signature :

      RDKit::ROMol GetTemplateMolecule(RDKit::TautomerQuery {lvalue})

  IsSubstructOf((TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target[, (bool)recursionPossible=True[, (bool)useChirality=False[, (bool)useQueryQueryMatches=False]]]) → bool :

    > C++ signature :

    >   bool IsSubstructOf(RDKit::TautomerQuery,RDKit::ROMol [,bool=True [,bool=False [,bool=False]]])

    IsSubstructOf( (TautomerQuery)self, (rdkit.Chem.rdchem.Mol)target, (rdkit.Chem.rdchem.SubstructMatchParameters)params) -> bool :

    > C++ signature :

    >   bool IsSubstructOf(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)

  PatternFingerprintTemplate((TautomerQuery)self[, (int)fingerprintSize=2048]) → rdkit.DataStructs.cDataStructs.ExplicitBitVect :
    C++ signature :

      ExplicitBitVect* PatternFingerprintTemplate(RDKit::TautomerQuery {lvalue} [,unsigned int=2048])

  ToBinary((TautomerQuery)self) → object :
    C++ signature :

      boost::python::api::object ToBinary(RDKit::TautomerQuery)

rdkit.Chem.rdTautomerQuery.TautomerQueryCanSerialize() → bool :

  Returns True if the TautomerQuery is serializable (requires that the RDKit was built with boost::serialization)

  C++ signature :

    bool TautomerQueryCanSerialize()