> That would be great. Yes - the previous functions return true. But if > I understand correctly, they are setting flags used by later > calculations, and it may be that the problem is already caused at this > stage?
Indeed. I can't see the exact problem yet, but it's clear that the TracePeptideChain is giving different results on the SMILES-only and --gen3d structures. I'll investigate further. -Geoff ------------------------------------------------------------------------------ 10 Tips for Better Server Consolidation Server virtualization is being driven by many needs. But none more important than the need to reduce IT complexity while improving strategic productivity. Learn More! http://www.accelacomm.com/jaw/sdnl/114/51507609/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
