Dear all, I have been using OBAlign() to get rmsd values between conformers but just came across an erroneous value of 3.14 for the molecule N-Acryloyl glycine, the CSD function tormat gives a rmsd of 0 for the two conformers. Any idea what is going wrong here? I've attached the two mol2 files.
Thanks, Scott conf1.mol2 <http://forums.openbabel.org/file/n4655579/conf1.mol2> conf2.mol2 <http://forums.openbabel.org/file/n4655579/conf2.mol2> -- View this message in context: http://forums.openbabel.org/OBAlign-error-tp4655579.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
