Or for example I use pybel and autodock vina through python, so when
docking trying all conformers is something important
2018-01-18 20:59 GMT-03:00 Dimitri Maziuk <dmaz...@bmrb.wisc.edu>:
> On 01/18/2018 07:30 AM, Noel O'Boyle wrote:
> > This question has come up before. Can I ask why you would find this
> useful?
>
> E.g. in a mixture of isomers NMR can show multiple peaks for "same"
> atom. Knowing how many peaks you might get beforehand could be useful.
>
> ICBW, IANA NMR spectroscopist (I just run their computers), etc.
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
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Gonzalo Núñez
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