Hi! I came across the caffein which is structure number 10 in test/files/forcefield.sdf and it has different double bonds than the current kekulization code finds: 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0
Current kekulization sets it like this: 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 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? Reinis ------------------------------------------------------------------------------ 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
