If you would like to enumerate stereoisomers (for any reason) I would do it on
the SMILES string level byt pure text handling. I put together a short python
function to do this to get you started. It’s not tested or guaranteed to work
in all cases, but can be found at
https://gist.github.com/fredrikw/17738a8d3d9da46e8520f0b9affec8ff
(I haven’t used autodock in a long while, but can’t you just allow the
conformer generation to switch stereo? That way you don’t need to first
enumerate them separately.)
Kind regards,
Fredrik
On 19 jan. 2018 13:58 +0100, Gonzalo Nuñez <nunezgonzal...@gmail.com>, wrote:
> 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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