On 10/04/2013 16:55, Pascal Muller wrote:
> Dear all,
>
> I would like to find similar molecules within library and compute
> Tanimoto coefficient.
>
> I'm right by assuming that, using -at0.0, I should retrieve all molecules?
>
> obabel library.fs -Smol.smi -ofpt -at0.0
> (version 2.3.2)
>
> But I
Dear all,
I would like to find similar molecules within library and compute
Tanimoto coefficient.
I'm right by assuming that, using -at0.0, I should retrieve all molecules?
obabel library.fs -Smol.smi -ofpt -at0.0
(version 2.3.2)
But I get only 1098 compounds out of a total of 1579, along with
