Hi Ali,
Sorry I missed your email.
The behaviour you describe is correct, due to a random seed in the
conformer generation step. The descriptor value usually doesn't vary by too
much.
I think you can give the conformer generation a constant random seed if you
need a reproducible number for nConf20.
Regards, Richard
On Tue, 28 Aug 2018, 00:25 Ali Eftekhari, <a.b.eftekh...@gmail.com> wrote:
> Hello all,
>
> I am trying to calculate 3D Descriptors following this publication:
> "*Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility
> in a Single Descriptor"*, Jerome G. P. Wicker and Richard I. Cooper. J.
> Chem. Inf. Model. 2016, 56, 2347−2352
>
> I am essentially using the same script as they have in the supporting
> information and i have attached it here as well. In Table 2 from the above
> calculation, the value of the descriptor (nConf20) for ZINC000290539224
> molecule is listed as 10. However, when I run the exact code as the one
> they used, I get different value at each run.
>
> I have already contacted the authors but got no response. I am wondering
> if the code they have in the supporting information is not right or the
> value they listed in the table is wrong?
>
> The SMILES string for this particular molecule is:
> 'CC(C)N2CC(NCc1cnc(C(C)O)s1)CC2=O'
>
> Thanks in advance for your help!
>
> Ali
>
>
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--
Richard Cooper
Head of Chemical Crystallography
Associate Professor of Chemistry
University of Oxford
http://www.xtl.ox.ac.uk/
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