> 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
Yes, this is related to the changes I made earlier (i.e., to minimize steric clashes). I'm working on it now -- basically when the initial conformer doesn't pass, it now starts looking for one that does. I just need to make sure this stops at some point. Thanks, -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
