I was going to run some tests on the latest OpenBabel code, but before I got started I ran into a fairly serious problem:
echo "Oc1ccccc1" | babel -i smi -o can c1(ccccc1)O echo "Oc1ccccc1O" | babel -i smi -o can c1(c(cccc1)O)O Something has gone badly wrong with the canonicalizer -- these are awful SMILES. The earlier version had rules that made for "nice looking" SMILES. These are a mess. I realize that the whole canonicalizer was rewritten for good reason, but we've now lost critical functionality. Craig ------------------------------------------------------------------------------ Virtualization is moving to the mainstream and overtaking non-virtualized environment for deploying applications. Does it make network security easier or more difficult to achieve? Read this whitepaper to separate the two and get a better understanding. http://p.sf.net/sfu/hp-phase2-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
