Hi,
I'm new to OpenBabel and have been trying to use it via pybel. I have 2
problems with StripSalts.
First with python 2.5/OpenBabel 2.1.1 using with 1 argument - eg.
StripSalts(3) - gives the error:-
def StripSalts(*args): return _openbabel.OBMol_StripSalts(*args)
TypeError: OBMol_StripSalts expected 1 arguments, got 2
StripSalts() works ok and all salts are stripped. Is this a bug fixed in
later release?
Using python 2.6.2/OpenBabel 2.2.0 the behavour is reversed - no argument
gives an error. I don't understand exactly what effect the argument has
though. Here's an example:-
>>>mol=pybel.readstring("smi","NCCNCCN.Cl.Cl.Cl")
>>>mol.OBMol.StripSalts(0)
True
>>>print mol.write("smi")
NCCNCCN.Cl.Cl.Cl
>>>mol.OBMol.StripSalts(1)
True
>>>print mol.write("smi")
NCCNCCN.Cl.Cl.Cl
>>>mol.OBMol.StripSalts(2)
True
>>>print mol.write("smi")
NCCNCCN
>>>mol=pybel.readstring("smi","NCCNCCN.Cl.Cl.Cl")
>>>mol.OBMol.StripSalts(7)
True
>>>print mol.write("smi")
NCCNCCN
>>>mol=pybel.readstring("smi","NCCNCCN.Cl.Cl.Cl")
>>>mol.OBMol.StripSalts(8)
True
>>>print mol.write("smi")
>>>
Can someone explain this. Nothing is stripped with argument 0 or 1 then with
2-7 all salts are stripped. Above this everything goes!
Thanks,
Dave
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