Thanks Maciek, that's exactly what I need.
Best,
Antonio
El 19/01/2018 a las 10:38, Maciek Wójcikowski escribió:
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
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 ob
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