Dear developers,
I was wondering what is the proper way to use OBPairData in python. For
example, I want to store an OBPairData with attribute 'nLonePair' in an
OBAtom. I managed to do this with the following code but don't know if it
is the best way.
d = ob.OBPairData()
d.SetAttribute('nLonePair')
nLonePair = 2
d.SetValue(str(nLonePair))
atom.CloneData(d)
I wanted to use atom.SetData() as I found in the document
<http://openbabel.org/dev-api/classOpenBabel_1_1OBGenericData.shtml#ac9527475c246fadbbab63a35376fd5fe>but
an error shows up saying OBAtom does not have attribute SetData. So I used
CloneData instead, which seems to do the job.
Now I want to retrieve the value of the OBPairData. In C++ I would do
things like
pairData = (OBPairData*)atom.GetData('nLonePair')
nLonePair = pairData.GetValue()
However, when in python I do
pairData = openbabel.OBPairData(atom.GetData('nLonePair')),
an error shows up saying __init__() takes exactly 1 argument (2 given). I
checked the swig file openbabel.py and OBPairData.__init__() does take
'self' as the only argument. The problem is that atom.GetData() returns a
OBGenericData type which, without converting to an OBPairData type, doesn't
allow a GetValue() method afaik.
To sum up,
1. Is my way of storing an OBPairData in an atom correct?
2. How do I retrieve the value of an OBPairData in python?
3. Just by the way, is there anything in openbabel/pybel that keeps track
of the number of lone pairs in an atom?
Thank you in advance,
Xianghai
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