Hi there, I have checked out and successfully built openbabel from the svn repository (trunk).
$ obabel -V Open Babel 2.3.90 -- Jun 30 2012 -- 12:38:05 But when I try to generate conformers using: obabel ./astex_1g9v/ligand_babel3d.sdf -O/tmp/test.sdf --conformer --nconf 10 --writeconformers --score rmsd I get: Initial conformer does not pass filter! Initial conformer count: 0 Generation #1 0 Generation #2 -nan <snip> Generation #1000 -nan GetConformers: 1 molecule converted Note that this works fine and generates 10 conformers in OpenBabel 2.3.1 Attached is the file I am testing ... but this is not the issue, as I am able to reproduce the above behaviour with any file I try. Many Thanks, - Jean-Paul Ebejer Early Stage Researcher
ligand_babel3d.sdf
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