Hi, Does the input file contain 3D-coordinates? As far as I have seen, neither confab nor conformer will generate an initial 3D structure if it’s not already present.
Kind regards, Fredrik 6 maj 2014 kl. 19:39 skrev Douglas Houston <dhous...@staffmail.ed.ac.uk>: > Anyone have any comment on this? I am observing the same problem as OP. I am > using the following: > > /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel > crystal_ligand.sdf -O tmp.sdf --conformer --nconf 50 --writeconformers > > I only get 1 conformer in the 1 output file. > > I have also tried the following: > > /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel > crystal_ligand.sdf -O tmp.sdf --confab -rcutoff 0.1 -ecutoff 10 --original > --verbose > > Still get 1 conformer in the 1 output file. > > The verbose option seems to have no effect, neither do the rcutoff and > ecutoff options. I believe there may be something wrong with the way obabel > is handling the options, it's like they aren't being used at all. > > Can anyone honestly state that they have observed this feature actually > working? > > > > > -- > View this message in context: > http://forums.openbabel.org/Generating-a-diverse-set-of-conformers-tp4656011p4657393.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Is your legacy SCM system holding you back? Join Perforce May 7 to find out: > • 3 signs your SCM is hindering your productivity > • Requirements for releasing software faster > • Expert tips and advice for migrating your SCM now > http://p.sf.net/sfu/perforce > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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