Hi Antionio,
OpenBabel generates new labels, unless there are already OBResiude info on
that. You can set it to whatever you want with OBResiude.SetAtomID().
Checkout the script below:
import pybel
> ob = pybel.ob
> mol = pybel.readstring('smi', 'c1c1')
> res = ob.OBResidue()
> for atom in
Hello all,
I'm a newby in obabel and I need a bit of help.
I use obabel to convert a file from sdf to mol2 format because another
program requires such conversion.
The conversion is fine, and I get something like this (I only show the
ATOM block):
@ATOM
1 C 0.5825 -1.4943
