Package Chem :: Module rdmolfiles :: Class TDTMolSupplier

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*

Class TDTMolSupplier

GetItemText(...)

SetData(...)

__getitem__(...) (Indexing operator)

__init__(...) (Constructor)

__iter__(...)

__len__(...) (Length operator)

next(...)

reset(...)

getitem(...)
(Indexing operator)

init(...)
(Constructor)

iter(...)

len(...)
(Length operator)