> And ChemSpyder seems to agree with this second one. Was this > really intended to be caffein? And which of these then is > correct for it?
The test structure was originally drawn with Ghemical ages ago (maybe 2001?). You're correct that the other bonding is better. If you want to edit it, please be sure to let me know so we can reset the energies / gradients for the tests. Thanks, -Geoff ------------------------------------------------------------------------------ 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-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
