rdkit.Chem.rdMolCatalog module

rdkit.Chem.rdMolCatalog.CreateMolCatalog() → MolCatalog :

C++ signature :

RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int>* CreateMolCatalog()

class rdkit.Chem.rdMolCatalog.MolCatalog((object)self, (str)pickle)

Bases: instance

C++ signature :

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

AddEdge((MolCatalog)self, (int)id1, (int)id2) → None :

C++ signature :

void AddEdge(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int> {lvalue},unsigned int,unsigned int)

AddEntry((MolCatalog)self, (MolCatalogEntry)entry) → int :

C++ signature :

unsigned int AddEntry(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int>*,RDKit::MolCatalogEntry*)

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

C++ signature :

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

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

C++ signature :

unsigned int GetBitEntryId(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int> const*,unsigned int)

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

C++ signature :

unsigned int GetEntryBitId(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int> const*,unsigned int)

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

C++ signature :

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

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

C++ signature :

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

GetFPLength((MolCatalog)self) → int :

C++ signature :

unsigned int GetFPLength(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int> {lvalue})

GetNumEntries((MolCatalog)self) → int :

C++ signature :

unsigned int GetNumEntries(RDCatalog::HierarchCatalog<RDKit::MolCatalogEntry, RDKit::MolCatalogParams, int> {lvalue})

Serialize((MolCatalog)self) → str :

C++ signature :

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

class rdkit.Chem.rdMolCatalog.MolCatalogEntry((object)self)

Bases: instance

C++ signature :

void __init__(_object*)

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

C++ signature :

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

GetDescription((MolCatalogEntry)self) → str :

C++ signature :

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

GetMol((MolCatalogEntry)self) → Mol :

C++ signature :

RDKit::ROMol GetMol(RDKit::MolCatalogEntry {lvalue})

GetOrder((MolCatalogEntry)self) → int :

C++ signature :

unsigned int GetOrder(RDKit::MolCatalogEntry {lvalue})

SetDescription((MolCatalogEntry)self, (str)val) → None :

C++ signature :

void SetDescription(RDKit::MolCatalogEntry {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

SetMol((MolCatalogEntry)self, (Mol)mol) → None :

C++ signature :

void SetMol(RDKit::MolCatalogEntry*,RDKit::ROMol const*)

SetOrder((MolCatalogEntry)self, (int)order) → None :

C++ signature :

void SetOrder(RDKit::MolCatalogEntry {lvalue},unsigned int)