Re: [OpenBabel-Devel] Getting SMILES Atom Order data

It was on Github. Here you go: https://github.com/openbabel/openbabel/pull/1712 Are you sure you don't just want the canonical labels? I'm happy to review... On 17 May 2018 at 11:47, Geoffrey Hutchison wrote: > Hi Noel, > > I'm working with Naruki, the student with

[OpenBabel-Devel] Getting SMILES Atom Order data

Hi Noel, I'm working with Naruki, the student with GSoC developing the fragment-based coordinate generation. He's updating my old fragmentation code, which used the SMILES Atom Order data to canonicalize fragments. I can't find your comments on this, and I don't remember whether it was in the