Class Molecule

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

Overrides: object.__init__

(inherited documentation)

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)

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.

Calculate a molecular fingerprint.

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

Calculate descriptor values.

Optional parameter:
   descnames -- a list of names of descriptors

If descnames is not specified, all available descriptors are
calculated. See the descs variable for a list of available
descriptors.

Create a 2D depiction of the molecule.

There is no option to display or write an image file of
the depiction. For this, you should use the CDK from
Jython or else the depiction engine of one of the other
toolkits.

When using jpype, arguments will be ignored: calling this function is
equivalent to calling the draw() method of one of the other Cinfony
modules with parameters:
   show=False, filename=None, update=True, usecoords=False

atoms

Get Method:

unreachable.atoms(self)

data

Get Method:

unreachable.data(self)

formula

Get Method:

unreachable.formula(self)

exactmass

Get Method:

unreachable.exactmass(self)

molwt

Get Method:

unreachable.molwt(self)

title

Get Method:

_gettitle(self)

Set Method:

_settitle(self, val)