I would iterate over the molecules using pybel, calling localopt on each
molecule
http://open-babel.readthedocs.io/en/latest/UseTheLibrary/Python_PybelAPI.html?highlight=pybel#pybel.Molecule.localopt
On Wed, Dec 21, 2016 at 2:01 PM, ishan <ishanrathor...@gmail.com> wrote:
> Dear All,
>
> I have prepared ligands in chemsketch, now I have to do energy minimization
> of the molecules before docking. I want this to be done in batch mode as
> there are hundreds of ligands. I have used obminimize -ff MMFF94 -sd
> input.mol > output.mol which does only for one molecule.
> Is it possible to do batch energy minimization in openbabel? Can anybody
> suggest me the correct command to do batch minimization?
>
> Thanks and Regards
> Ishan
>
>
>
> --
> View this message in context: http://forums.openbabel.org/
> Batch-minimization-of-ligands-tp4659635.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
> ------------------------------------------------------------
> ------------------
> Developer Access Program for Intel Xeon Phi Processors
> Access to Intel Xeon Phi processor-based developer platforms.
> With one year of Intel Parallel Studio XE.
> Training and support from Colfax.
> Order your platform today.http://sdm.link/intel
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, SlashDot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
