Class MoleculeData

source code

object --+
         |
        MoleculeData

Store molecule data in a dictionary-type object

Required parameters:
  Molecule -- a JChem Molecule

Methods and accessor methods are like those of a dictionary except
that the data is retrieved on-the-fly from the underlying Molecule.

Example:
>>> mol = readfile("sdf", 'head.sdf').next()
>>> data = mol.data
>>> print data
{'Comment': 'CORINA 2.61 0041  25.10.2001', 'NSC': '1'}
>>> print len(data), data.keys(), data.has_key("NSC")
2 ['Comment', 'NSC'] True
>>> print data['Comment']
CORINA 2.61 0041  25.10.2001
>>> data['Comment'] = 'This is a new comment'
>>> for k,v in data.iteritems():
...    print k, "-->", v
Comment --> This is a new comment
NSC --> 1
>>> del data['NSC']
>>> print len(data), data.keys(), data.has_key("NSC")
1 ['Comment'] False