rdkit.Chem.rdTautomerQuery module¶
- rdkit.Chem.rdTautomerQuery.PatternFingerprintTautomerTarget((Mol)target[, (int)fingerprintSize=2048]) ExplicitBitVect : ¶
- C++ signature :
ExplicitBitVect* PatternFingerprintTautomerTarget(RDKit::ROMol [,unsigned int=2048])
- class rdkit.Chem.rdTautomerQuery.TautomerQuery((AtomPairsParameters)arg1, (Mol)arg2)¶
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__( (AtomPairsParameters)arg1, (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) UnsignedLong_Vect : ¶
- C++ signature :
std::vector<unsigned long, std::allocator<unsigned long> > GetModifiedAtoms(RDKit::TautomerQuery {lvalue})
- GetModifiedBonds((TautomerQuery)self) UnsignedLong_Vect : ¶
- C++ signature :
std::vector<unsigned long, std::allocator<unsigned long> > GetModifiedBonds(RDKit::TautomerQuery {lvalue})
- GetSubstructMatch((TautomerQuery)self, (Mol)target[, (bool)useChirality=False[, (bool)useQueryQueryMatches=False]]) object : ¶
- C++ signature :
_object* GetSubstructMatch(RDKit::TautomerQuery,RDKit::ROMol [,bool=False [,bool=False]])
GetSubstructMatch( (TautomerQuery)self, (Mol)target, (SubstructMatchParameters)params) -> object :
- C++ signature :
_object* GetSubstructMatch(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)
- GetSubstructMatches((TautomerQuery)self, (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, (Mol)target, (SubstructMatchParameters)params) -> object :
- C++ signature :
_object* GetSubstructMatches(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)
- GetSubstructMatchesWithTautomers((TautomerQuery)self, (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, (Mol)target, (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) Mol : ¶
- C++ signature :
RDKit::ROMol GetTemplateMolecule(RDKit::TautomerQuery {lvalue})
- IsSubstructOf((TautomerQuery)self, (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, (Mol)target, (SubstructMatchParameters)params) -> bool :
- C++ signature :
bool IsSubstructOf(RDKit::TautomerQuery,RDKit::ROMol,RDKit::SubstructMatchParameters)
- PatternFingerprintTemplate((TautomerQuery)self[, (int)fingerprintSize=2048]) 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()