Hello, What version od OB are you using? I would recommend checking latest master branch on github. Actually it has confab bundled, which was suggested by Pascal, while confab on itself also uses ancient version (2.3.1 as I remember correctly).
---- Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2015-05-29 10:02 GMT+02:00 Pascal Muller <pascal.jm.mul...@gmail.com>: > Hi, > > > >> According to "obabel -L conformer" there is an option that will carry out >> an exhaustive systematic search for the lowest energy conformer. When I >> execute "obabel --conformer --systematic", my output structure is identical >> to the input structure. For example: >> >> $ obabel in.xyz -O out.xyz --conformer --systematic >> 1 molecule converted >> >> $ diff in.xyz out.xyz >> 2c2 >> < >> --- >> > in.xyz >> >> Am I executing the program incorrectly? >> >> > --systematic doesn't output conformers for me too. > But e.g. --nconf 20 --writeconformers, instead of --systematic, does > output 20 conformers (starting from a 3D sdf). > obabel in.sdf -Oout.sdf --conformer --nconf 20 --writeconformers > > > Did you try confab? > > http://open-babel.readthedocs.org/en/latest/3DStructureGen/multipleconformers.html > > http://forums.openbabel.org/Confab-algorithm-for-openbabel-conformer-search-td4658039.html > > Regards, > Pascal > > > ------------------------------------------------------------------------------ > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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