rdkit.Chem.rdfragcatalog module — The RDKit 2025.09.6 documentation

# rdkit.Chem.rdfragcatalog module

class rdkit.Chem.rdfragcatalog.FragCatGenerator((object)self) → None :

  Bases: `instance`

  C++ signature :

    void __init__(_object*)

  AddFragsFromMol((FragCatGenerator)self, (rdkit.Chem.rdchem.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]) → None :

  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) → rdkit.Chem.rdchem.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) → None :

  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) → rdkit.rdBase._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) → rdkit.rdBase._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) → rdkit.rdBase._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) → rdkit.rdBase._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) → None :

  Bases: `instance`

  C++ signature :

    void __init__(_object*)

  GetFPForMol((FragFPGenerator)self, (rdkit.Chem.rdchem.Mol)mol, (FragCatalog)fcat) → rdkit.DataStructs.cDataStructs.ExplicitBitVect :
    C++ signature :

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