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

2018-05-17 Thread Noel O'Boyle
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 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 GitHub tracker or Open Babel
> development list.
>
> Thanks,
> -Geoff
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[OpenBabel-Devel] Getting SMILES Atom Order data

2018-05-17 Thread Geoffrey Hutchison
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 GitHub tracker or Open Babel development list.

Thanks,
-Geoff
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