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()