Would it be okay to do that as part of a separate pull request? i.e. if there are no other concerns, could you merge it as is. The easiest way to do the pruning is to comment out relevant code one at a time, and seeing whether the results change (for the worse). This will take some time, but it would be useful to have this code merged, so that the other changes related to the aromatic typer (global state) can be merged together.
One thing also to think about is whether we would consider supporting alternative aromatic models going forward. John Mayfield (nee May) has recently described the Daylight aromaticity model on the OpenSMILES list, and implementing it is simply a question of using a different set of switch statements (as far as I can tell). - Noel On 10 February 2017 at 18:18, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: >> 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
