[Cdk-devel] AllRingsFinder performance

[Kai H. <Kai.Hartmann@Uni-Koeln.De>]

Dear developers,

I just commited a patch concerning the AllRingsFinder. In a personal 
discussion with Christoph we came to the idea of modifying it in the 
folowing way:

1. Calculate SSSR.
2. Use RingPartitioner to get the isolated ring systems.
3. For each of these ring systems, run AllRingsFinder.

This drastically increases the performance for large molecules with many 
small ring systems (in the test case with 16 small ring systems from 
hours to less than one second), but shouldn't increase the runtime for 
other cases very much. The old behaviour (without this procedure) can 
still be triggered if necessary.

Greetings,

Kai