Noel O'Boyle wrote:
> On 18 August 2010 15:47, Eiso AB wrote:
>>
>> Tim and Noel thanks a lot for the info and links. Looks
>> very useful. I didn't know about HOSE codes. It seems hard
>> though to use those to generate a atoms label that you can
>> use in a pdb file (max 4 characters ; since I'm
On 18 August 2010 15:47, Eiso AB wrote:
>
> Tim and Noel thanks a lot for the info and links. Looks
> very useful. I didn't know about HOSE codes. It seems hard
> though to use those to generate a atoms label that you can
> use in a pdb file (max 4 characters ; since I'm working with
> 3D structur
Tim and Noel thanks a lot for the info and links. Looks
very useful. I didn't know about HOSE codes. It seems hard
though to use those to generate a atoms label that you can
use in a pdb file (max 4 characters ; since I'm working with
3D structures that would be convenient)
Regarding the symmetry
On Tue, Aug 17, 2010 at 1:16 PM, Eiso AB wrote:
>
> hi,
>
> I'm looking for some convenient standard atom naming scheme that I
> could use for assigning (1H) NMR resonances on a large set of compounds.
>
> Preferably, atoms that are topologically similar and/or are chemically
> and or magnetically
Try circular fingerprints. Open Babel has two: MolPrint2D and MNA. See
http://baoilleach.webfactional.com/site_media/ob-docs/FileFormats/Utility.html
NMRShiftDB uses circular fingerprints (HOSE codes to be exact) for
just this purpose. In fact, it might be worth while implementing HOSE
codes for O
