v0.3.2 - bugfix large macrocycles
Another macrocycle bugfix.
Previously, rings larger than max_ring_size
were added to the rigid_rings
list. Bonds that belong to rings in the rigid_rings
list are prevented from being broken. For large macrocycles, such as vancomycin, some rings larger than max_ring_size
encompass smaller rings that must be broken. The bugfix consists in not adding rings larger than max_ring_size
to the rigid_rings list
. The rigid_rings
list is exclusive for rings smaller than min_ring_size
.
The behavior of max_ring_size
in unchanged from the user perspective: rings larger than the specified value will not be opened. This is because rings larger than max_ring_size
are not listed as breakable rings.
This bug came into existence after we started using an exhaustive set of rings instead of a smallest set of smallest rings (SSSR), after migrating from OpenBabel to RDKit.