Hi,
I have said clearly about my problem. Sorry !
I want to ask about the position of the fonctional groups within the
molecules.
For example, i have the substance like C(C)CC=C.
Can i use Pybel for determining the position of branch CH3 at the position 2
in this molecule ?
Many thanks in advance for your help.
T-B
2011/3/2 Pascal Muller <pascal.jm.mul...@gmail.com>
> Hi,
>
>
> > Can i determine the position of the fonctional groups within the
> molecules
> > with pybel _ openbabel ?
>
> I'm not sure what you mean with "position". What about that?
>
> mol = pybel.readstring("smi", "CCOCN=C")
> smarts = pybel.Smarts("[#6^3,#7^3,#8^3]")
> print smarts.findall(mol)
> for num, in smarts.findall(mol):
> print "Index:", num, "AtomicNum:",
> mol.atoms[num-1].OBAtom.GetAtomicNum()
>
> Output :
> [(1,), (2,), (3,), (4,)]
> Index: 1 AtomicNum: 6
> Index: 2 AtomicNum: 6
> Index: 3 AtomicNum: 8
> Index: 4 AtomicNum: 6
>
> Regards,
> Pascal
>
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