Hello there,
I'm new using pybel/openbabel and I encountered a problem that i don't know
how to solve...
I want to retrieve all the 3D coordinates for a molecule in a SDF file. So I
used mol.OBMol.GetCoordinates()
and all i got was this:
<Swig Object of type 'double *' at 0xe55bd0>
So, i guess this is a pointer to the actual values returned by the C
function and that SWIG does not know how to treat.
Is there any way to work this out?
I tried using numpy arrays as i did in some other ocassion i had a similar
issue, but this time it's not working :)
I would appreciate some help! Or finally i will have to loop over each atom.
But it's not practical for retrieving coordinates of 100 molecules...
Thanks in advance!
--
Daniel
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