Package schrodinger :: Module structure :: Class SmilesWriter

Class SmilesWriter

 object --+    
          |    
_BaseWriter --+
              |
             SmilesWriter

More efficient writing of a large number of structures to a single SMILES file.

Instance Methods

__init__(self, filename, overwrite=True, stereo=None)
x.__init__(...) initializes x; see help(type(x)) for signature

append(self, st)
Append the provided structure to the open SMILES file.

close(self)
Close the file.

__del__(self)
Close the file when instance is deleted.

Inherited from _BaseWriter: setOption

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

filename (str) - The filename to write to.
overwrite (bool) - If False, append to an existing file if it exists.
stereo (enum) - See the StructureWriter class for documentation on the allowed values.

Overrides: object.__init__