Re: [Open Babel] stereoisomer generation

[Noel O'B. <bao...@gm...>]

There's no function for it, but it would be fairly easy to write a
basic one (writing a clever one is a bit more difficult) that loops
over the stereo centres and sets them cis/trans, etc, and afterwards
checks whether the molecule has a new canonical smiles.

Regarding other software, consider posting your question to
blueobelisk.shapado.com or emailing blu...@li....

- Noel

On 26 February 2012 14:05, Sebastian Petrik <se...@tp...> wrote:
> Hello there,
>
> I am using openbabel as part of an implementation of an automated
> docking toolchain.
>
> I was wondering if openbabel (or pybel, or any other open source tool)
> can take a 1D SMILES with no isomeric information and produce all
> potential isomers (cis/trans, enantiomers, stereoisomers..) I cannot
> seem to find a function for this in openbabel or the pybel API.
>
> Kind regards,
> Sebastian
>
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