Here's an example using OBPairData for an OBAtom:
C:\Users\Noel>python
Python 2.6.5 (r265:79096, Mar 19 2010, 21:48:26) [MSC v.1500 32 bit (Intel)] on
win32
Type "help", "copyright", "credits" or "license" for more information.
>>> import pybel
>>> ob = pybel.ob
>>> mol = pybel.readstring("smi", "CC(=O)Cl")
>>> m = mol.OBMol
>>>
>>> ###### Set Data for an OBAtom######
...
>>> atom = m.GetAtom(1)
>>> pairdata = ob.OBPairData()
>>> print dir(pairdata)
['Clone', 'GetAttribute', 'GetDataType', 'GetOrigin', 'GetValue', 'SetAttribute'
, 'SetOrigin', 'SetValue', '__class__', '__delattr__', '__dict__', '__doc__', '_
_format__', '__getattribute__', '__hash__', '__init__', '__module__', '__new__',
'__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str_
_', '__subclasshook__', '__swig_destroy__', '__weakref__', 'this', 'thisown']
>>> pairdata.SetAttribute("my atom name")
>>> pairdata.SetValue("methyl")
>>> atom.CloneData(pairdata)
>>>
>>> ###### Retrieve Data ######
...
>>> atom = m.GetAtom(1)
>>> pairdata = ob.toPairData(atom.GetData("my atom name"))
>>> print pairdata.GetAttribute(), pairdata.GetValue()
my atom name methyl
>>>
>>> ###### Retrieve data if you have several PairData with the name Attribute
>>> ######
...
>>> print [x.GetValue() for x in atom.GetAllData(ob.PairData) if
>>> x.GetAttribute() == "my atom name"]
['methyl']
>>>
On 23 May 2012 11:44, Hitesh Patel <hiteshpatel...@gmail.com> wrote:
> Hello,
>
> I am using openbabel through python API.
> I want to add some generic data to Atoms, bonds and also whole molecules and
> then Access this data.
> I found this class ( http://openbabel.org/api/2.3/generic_data.shtml ) but,
> was not able to figure out how to use it in Python API. Can anyone help ?
> Thanks..
>
> Regards,
> -Hitesh
>
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