Thanks for the comments. I am using Open Babel 2.3.1 on a mac. The command still doesn't ouptut multiple conformers, only the one file with one conformer in it.
obabel input.sdf -O out.sdf --conformer --nconf 50 --score rmsd obabel input.sdf -O out.sdf --writeconformers --nconf 50 --score rmsd Also for python code: import openbabel as ob input_file='test.sdf' mol = ob.OBMol() cv = ob.OBConversion() cv.SetInAndOutFormats('sdf','sdf') cv.ReadFile(mol, input_file) cs=ob.OBConformerSearch() cs.Setup(mol,30,5,5,25) cs.GetConformers(mol) cv.WriteFile(mol, "conformers.sdf") Is the conformer search meant to output multiple conformers or just the lowest energy one? If it's meant to output multiple conformers, what is missing above? Thanks, Scott -- View this message in context: http://forums.openbabel.org/Generating-a-diverse-set-of-conformers-tp4656011p4656029.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Symantec Endpoint Protection 12 positioned as A LEADER in The Forrester Wave(TM): Endpoint Security, Q1 2013 and "remains a good choice" in the endpoint security space. For insight on selecting the right partner to tackle endpoint security challenges, access the full report. http://p.sf.net/sfu/symantec-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss