Hi Noel,
No. I used --unique option to generate 2D coformations from smiles and got
~7000 compounds.
While generating 3D from the 2D I only used --gen3d
Thanks,
Jubilant
On Fri, Oct 13, 2017 at 11:28 AM, Noel O'Boyle <baoille...@gmail.com> wrote:
> 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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