Greg Landrum c40fb8791c Favor nonwedged bonds in kekulization (#7456) ...

* Try not to make wedged bonds double in the kekulization code

This is a first pass implementation and definitely needs more testing of the new feature.
Probably looking at optimizing the code would also not be terrible.

All tests pass with this commit

* Some changes to the kekulization in presence of wedged bonds and additional testing

* additional kekulization test case

* start the kekulization in rings with wedged bonds

add some bulk tests

all tests now passing for me

* changes from review

---------

Co-authored-by: Riccardo Vianello <riccardo.vianello@gmail.com>

2024-06-05 13:56:00 +02:00

28 KiB

Raw Blame History

View Raw