Class Molecule

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

Overrides: object.__init__

(inherited documentation)

Write the molecule to a file or return a string.

Optional parameters:
   format -- see the informats variable for a list of available
             output formats (default is "smi")
   filename -- default is None
   overwite -- if the output file already exists, should it
               be overwritten? (default is False)

If a filename is specified, the result is written to a file.
Otherwise, a string is returned containing the result.

To write multiple molecules to the same file you should use
the Outputfile class.

Iterate over the Atoms of the Molecule.

This allows constructions such as the following:
   for atom in mymol:
       print atom

str(x)

Overrides: object.__str__

(inherited documentation)

Calculate a molecular fingerprint.

Optional parameters:
   fptype -- the fingerprint type (default is "sim"). See the
             fps variable for a list of of available fingerprint
             types.

Create a 2D depiction of the molecule.

Optional parameters:
  show -- display on screen (default is True)
  filename -- write to file (default is None)
  update -- update the coordinates of the atoms to those
            determined by the structure diagram generator
            (default is False)
  usecoords -- don't calculate 2D coordinates, just use
               the current coordinates (default is False)

Tkinter and Python Imaging Library are required for image display.

atoms

Get Method:

unreachable.atoms(self)

data

Get Method:

unreachable.data(self)

formula

Get Method:

unreachable.formula(self)

molwt

Get Method:

unreachable.molwt(self)

title

Get Method:

_gettitle(self)

Set Method:

_settitle(self, val)