[Dockdev] ZINC database molecular conformations

[John J. Irwin]

Hi Ori

No, sorry, there is no way to extract conformations from flexibase 
files. However, you can generate them for yourself. We use Omega 
(OpenEye Scientific Software, Santa Fe, NM, www.eyesopen.com) and Corina 
(Molecular Networks GmbH, Germany, www.molecular-networks.com), which 
are somewhat complementary in their approach to the conformation 
generation problem.

Good luck!

John



kalid at post.tau.ac.il wrote:
> Dear all,
>
> A question concerning ZINC molecular conformations.
> I understand the flexibase format in ZINC is only suitable for DOCK3.5.
> Is there any way to extract conformations in multi-mol2 format?
>
> Thanks,
>
> Ori
>
>
>
>
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