rdkit.Chem.rdMolCatalog module — The RDKit 2025.09.6 documentation

# 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) → None :

  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) → rdkit.rdBase._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) → None :

  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) → rdkit.Chem.rdchem.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, (rdkit.Chem.rdchem.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)