You have just described what Confab does. http://open-babel.readthedocs.io/en/latest/3DStructureGen/multipleconformers.html
On 5 January 2017 at 15:20, kcpearce <kcpea...@vt.edu> wrote: > Hi Geoff: > > Thanks for your response! > > I have seen that by using the `--writeconformers` option, you can write the > coordinates of all of the conformers that are searched during the weighted > random rotor search. And I have also seen that you can get detailed energy > output for each of the corresponding conformers by using the `--log` option. > Is there a way to save the energy information and sort the searched > conformers by their total energy? > > Essentially, I am starting with one compound and I want to do an exhaustive > conformational search and keep all conformers below a certain threshold of > relative energy to conduct further QM calculations with. Do you see any > convenient way to do this using Open Babel? > > Any and all feedback is greatly appreciated. > > Thanks, > Kirk > > > > -- > View this message in context: > http://forums.openbabel.org/Conformer-Search-vs-Conformer-Generation-tp4659653p4659656.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > 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 ------------------------------------------------------------------------------ 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
