> Personally, I'd also like to remove any "patterns" that aren't > triggered by (aromatic atoms in) molecules in any of these databases, > on the basis that it's better to have a set of patterns that we know > are correct (and all covered by test cases)
I’d be fine with some pruning. I’ve been making a pass through the next version of the PQR data set, and I’m seeing weird broken N-atom aromatic systems with the current development version. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
