Chem.rdmolfiles.TDTMolSupplier

Package Chem :: Module rdmolfiles :: Class TDTMolSupplier |
[hide private]
[frames] | no frames]

# 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(...) returns the text for an item... |
SetData(...) Sets the text to be parsed... |
__getitem__(...) C++ signature:... |
__init__(...) C++ signature:... |
__iter__(...) C++ signature:... |
__len__(...) C++ signature:... |
next(...) Returns the next molecule in the file. |
reset(...) Resets our position in the file to the beginning. |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| __instance_size__ = `64`

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

Method Details | [hide private]

### GetItemText(...) |
    returns the text for an item
    C++ signature:
        GetItemText(RDKit::TDTMolSupplier {lvalue} self, unsigned int index) -> std::string

### SetData(...) |
    Sets the text to be parsed
    C++ signature:
        SetData(RDKit::TDTMolSupplier {lvalue} self, std::string data, std::string nameRecord='', int confId2D=-1, int confId3D=-1, bool sanitize=True) -> void*

### __getitem__(...) (Indexing operator) |
    C++ signature:
    __getitem__(RDKit::TDTMolSupplier*, int) -> RDKit::ROMol*

### __init__(...) (Constructor) |
    C++ signature:
        __init__(_object*) -> void*
    C++ signature:
        __init__(_object*, std::string fileName, std::string nameRecord='', int confId2D=-1, int confId3D=-1, bool sanitize=True) -> void*
Overrides: object.__init__

### __iter__(...) |
    C++ signature:
    __iter__(RDKit::TDTMolSupplier*) -> RDKit::TDTMolSupplier*

### __len__(...) (Length operator) |
    C++ signature:
    __len__(RDKit::TDTMolSupplier {lvalue}) -> unsigned int

### next(...) |
    Returns the next molecule in the file.  Raises _StopIteration_ on EOF.

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

### reset(...) |
    Resets our position in the file to the beginning.

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