> I'm interested in converting to 3D only the 2D molecules in a batch where 2D
…
> using obabel in a python script. Could you help me please?
If you're looking through molecules using Pybel, you can do something like this:
https://gist.github.com/ghutchis/0766478cc9bc1c00f623ce560954b8c1
> If there's stereochemistry in any of your 2D molecules, you're not
> guaranteed to get the right 3D conformer from the conversion.
What? Why do you say that?
-Geoff
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On 8/5/19 11:53 AM, c.blanes wrote:
> hello,
> I'm interested in converting to 3D only the 2D molecules in a batch where 2D
> and 3D molecules are mixed but I don't know how I could distinguish them
> using obabel in a python script. Could you help me please?
What format are they in?
If there's
