rdkit.Chem.rdmolfiles.TDTMolSupplier

Package rdkit :: Package Chem :: Module rdmolfiles :: Class TDTMolSupplier |
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# Class TDTMolSupplier

     object --+
              |
    ??.instance --+
                  |
                 TDTMolSupplier

    A class which supplies molecules from a TDT file.

     Usage examples:

       1) Lazy evaluation: the molecules are not constructed until we ask for them:
          >>> suppl = TDTMolSupplier('in.smi')
          >>> for mol in suppl:
          ...    mol.GetNumAtoms()

       2) Lazy evaluation 2:
          >>> suppl = TDTMolSupplier('in.smi')
          >>> mol1 = suppl.next()
          >>> mol2 = suppl.next()
          >>> suppl.reset()
          >>> mol3 = suppl.next()
          # mol3 and mol1 are the same:        >>> MolToSmiles(mol3)==MolToSmiles(mol1)

       3) Random Access:  all molecules are constructed as soon as we ask for the
          length:
          >>> suppl = TDTMolSupplier('in.smi')
          >>> nMols = len(suppl)
          >>> for i in range(nMols):
          ...   suppl[i].GetNumAtoms()

     Properties in the file are used to set properties on each molecule.
    The properties are accessible using the mol.GetProp(propName) method.

Instance Methods | [hide private]
GetItemText(...) GetItemText( (TDTMolSupplier)self, (int)index) -> str : returns the text for an item |
SetData(...) SetData( (TDTMolSupplier)self, (str)data [, (str)nameRecord='' [, (int)confId2D=-1 [, (int)confId3D=-1 [, (bool)sanitize=True]]]]) -> None : Sets the text to be parsed |
__getitem__(...) __getitem__( (TDTMolSupplier)arg1, (int)arg2) -> Mol : |
__init__(...) __init__( (object)arg1) -> None : |
__iter__(...) __iter__( (TDTMolSupplier)arg1) -> TDTMolSupplier : |
__len__(...) __len__( (TDTMolSupplier)arg1) -> int : |
__reduce__(...) helper for pickle |
next(...) next( (TDTMolSupplier)arg1) -> Mol : Returns the next molecule in the file. |
reset(...) reset( (TDTMolSupplier)arg1) -> None : Resets our position in the file to the beginning. |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Class Variables | [hide private]
| __instance_size__ = `120`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### GetItemText(...) |
    GetItemText( (TDTMolSupplier)self, (int)index) -> str :
        returns the text for an item

        C++ signature :
            std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetItemText(RDKit::TDTMolSupplier {lvalue},unsigned int)

### SetData(...) |
    SetData( (TDTMolSupplier)self, (str)data [, (str)nameRecord='' [, (int)confId2D=-1 [, (int)confId3D=-1 [, (bool)sanitize=True]]]]) -> None :
        Sets the text to be parsed

        C++ signature :
            void SetData(RDKit::TDTMolSupplier {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='' [,int=-1 [,int=-1 [,bool=True]]]])

### __getitem__(...) (Indexing operator) |
    __getitem__( (TDTMolSupplier)arg1, (int)arg2) -> Mol :

        C++ signature :
            RDKit::ROMol* __getitem__(RDKit::TDTMolSupplier*,int)

### __init__(...) (Constructor) |
    __init__( (object)arg1) -> None :

        C++ signature :
            void __init__(_object*)

    __init__( (object)arg1, (str)fileName [, (str)nameRecord='' [, (int)confId2D=-1 [, (int)confId3D=-1 [, (bool)sanitize=True]]]]) -> None :

        C++ signature :
            void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >='' [,int=-1 [,int=-1 [,bool=True]]]])
Overrides: object.__init__

### __iter__(...) |
    __iter__( (TDTMolSupplier)arg1) -> TDTMolSupplier :

        C++ signature :
            RDKit::TDTMolSupplier* __iter__(RDKit::TDTMolSupplier*)

### __len__(...) (Length operator) |
    __len__( (TDTMolSupplier)arg1) -> int :

        C++ signature :
            unsigned int __len__(RDKit::TDTMolSupplier {lvalue})

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)

### next(...) |
    next( (TDTMolSupplier)arg1) -> Mol :
        Returns the next molecule in the file.  Raises _StopIteration_ on EOF.

        C++ signature :
            RDKit::ROMol* next(RDKit::TDTMolSupplier*)

### reset(...) |
    reset( (TDTMolSupplier)arg1) -> None :
        Resets our position in the file to the beginning.

        C++ signature :
            void reset(RDKit::TDTMolSupplier {lvalue})