Hi there,
The "--unique" option removes duplicates. My guess is that you have only
800 unique compounds.
Regards,
- Noel
On 13 October 2017 at 11:58, Sundar <jubilantsun...@gmail.com> wrote:
> Hi everyone,
>
> I am pretty new to OB. I am trying to convert a database of compounds
> (~7000) from smiles to 3D.
> I first converted them into 2D using -h -r --unique -b -c --partialcharge
> mmff94
> followed by --gen3d.
> It only converted ~800 compounds saying nothing about other conformers.
> Any idea it behaves this way?
>
> -Jubilant
>
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