[Open Babel] creation of .pdb file with canonical numbering of DNA atoms from .xyz produced by Gaussian

Dear Obenbabel community, I am new in using Openbabel. I have an .xyz file produced by GAUSSIAN ( H2O2.xyz ). This file includes a DNA double helix of 5 base pairs surrounded by hydrogen peroxide molecules. My goal is to analyze some double-heli

[Open Babel] how to pick any atom of a smile and state it as the first atom in the smile

Hello there dear openbabel community, I would like to know how can I rearrange a smile of a Molecule Object in Pybel in a way where I customize which atom should be first in the smile? The thing is, I want to work with Sn reactions where I want to produce the product by concatenations of the smile

Re: [Open Babel] how to pick any atom of a smile and state it as the first atom in the smile

Hi Markus, On Aug 8, 2019, at 12:17, Markus Grimm via OpenBabel-discuss wrote: > I would like to know how can I rearrange a smile of a Molecule Object in > Pybel in a way where I customize which atom should be first in the smile? Noel O'Boyle described that (then new) feature at http://baoil