rdkit.Chem.rdfragcatalog module

class rdkit.Chem.rdfragcatalog.FragCatGenerator((object)self)

Bases: instance

C++ signature :

void __init__(_object*)

AddFragsFromMol((FragCatGenerator)self, (Mol)mol, (FragCatalog)fcat) → int :

C++ signature :

unsigned int AddFragsFromMol(RDKit::FragCatGenerator {lvalue},RDKit::ROMol,RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int>*)

class rdkit.Chem.rdfragcatalog.FragCatParams((object)self, (int)lLen, (int)uLen, (str)fgroupFilename[, (float)tol=1e-08])

Bases: instance

C++ signature :

void __init__(_object*,int,int,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,double=1e-08])

GetFuncGroup((FragCatParams)self, (int)fid) → Mol :

C++ signature :

RDKit::ROMol const* GetFuncGroup(RDKit::FragCatParams {lvalue},int)

GetLowerFragLength((FragCatParams)self) → int :

C++ signature :

unsigned int GetLowerFragLength(RDKit::FragCatParams {lvalue})

GetNumFuncGroups((FragCatParams)self) → int :

C++ signature :

unsigned int GetNumFuncGroups(RDKit::FragCatParams {lvalue})

GetTolerance((FragCatParams)self) → float :

C++ signature :

double GetTolerance(RDKit::FragCatParams {lvalue})

GetTypeString((FragCatParams)self) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetTypeString(RDKit::FragCatParams {lvalue})

GetUpperFragLength((FragCatParams)self) → int :

C++ signature :

unsigned int GetUpperFragLength(RDKit::FragCatParams {lvalue})

Serialize((FragCatParams)self) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > Serialize(RDKit::FragCatParams {lvalue})

class rdkit.Chem.rdfragcatalog.FragCatalog((object)self, (FragCatParams)params)

Bases: instance

C++ signature :

void __init__(_object*,RDKit::FragCatParams*)

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

C++ signature :

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

GetBitDescription((FragCatalog)self, (int)idx) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetBitDescription(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetBitDiscrims((FragCatalog)self, (int)idx) → _vectd :

C++ signature :

std::vector<double, std::allocator<double> > GetBitDiscrims(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetBitEntryId((FragCatalog)self, (int)idx) → int :

C++ signature :

unsigned int GetBitEntryId(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetBitFuncGroupIds((FragCatalog)self, (int)idx) → _vecti :

C++ signature :

std::vector<int, std::allocator<int> > GetBitFuncGroupIds(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetBitOrder((FragCatalog)self, (int)idx) → int :

C++ signature :

unsigned int GetBitOrder(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetCatalogParams((FragCatalog)self) → FragCatParams :

C++ signature :

RDKit::FragCatParams* GetCatalogParams(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> {lvalue})

GetEntryBitId((FragCatalog)self, (int)idx) → int :

C++ signature :

unsigned int GetEntryBitId(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetEntryDescription((FragCatalog)self, (int)idx) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetEntryDescription(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetEntryDownIds((FragCatalog)self, (int)idx) → _vecti :

C++ signature :

std::vector<int, std::allocator<int> > GetEntryDownIds(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetEntryFuncGroupIds((FragCatalog)self, (int)idx) → _vecti :

C++ signature :

std::vector<int, std::allocator<int> > GetEntryFuncGroupIds(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetEntryOrder((FragCatalog)self, (int)idx) → int :

C++ signature :

unsigned int GetEntryOrder(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> const*,unsigned int)

GetFPLength((FragCatalog)self) → int :

C++ signature :

unsigned int GetFPLength(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> {lvalue})

GetNumEntries((FragCatalog)self) → int :

C++ signature :

unsigned int GetNumEntries(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> {lvalue})

Serialize((FragCatalog)self) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > Serialize(RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int> {lvalue})

class rdkit.Chem.rdfragcatalog.FragFPGenerator((object)self)

Bases: instance

C++ signature :

void __init__(_object*)

GetFPForMol((FragFPGenerator)self, (Mol)mol, (FragCatalog)fcat) → ExplicitBitVect :

C++ signature :

ExplicitBitVect* GetFPForMol(RDKit::FragFPGenerator {lvalue},RDKit::ROMol,RDCatalog::HierarchCatalog<RDKit::FragCatalogEntry, RDKit::FragCatParams, int>)