Re: [OpenBabel-Devel] Replacement of aromatic.txt SMARTS patterns with switch statement

[Noel O'B. <bao...@gm...>]

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
<geo...@gm...> 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