Is it possible with actual Calculator plugins to compute the number of rings in the major ring system present in a molecule and the total number of ring systems in the molecule. I attached an sd file with different structures. These definitions would give:
Structure 1 (1, 6)
structure 2 (3, 4)
structure 3 (3, 4)
structure 4 (4, 3)
structure 5 (4, 3)
Thank you in advance for your help.
You can count on the TopologyAnalyser plugin.
The number of rings are directly available from the ringCount function, which calculates the number of rings (SSSR).
Though the TopologyAnalyser
plugin has lots of ring related functions, there is no direct function to return the number of rings in the largest ring system. We will implement it if you need.
That would be great if you can implement this descriptor. Regarding the ring count function, is it possible to have a variant that counts fused rings as one cycle?
Hang on. Do you really need a descriptor? I mean: until now we've been talking about calculator plugins. Not all calculations are available as scalar descriptors at the moment. But it's not rocket sciences to implement such descriptors...
I meant implementing a function ... :-)
We will implement this function in the next release.
The new ringSystemCount, largestRingSystemSize and largestRingSystemSize functions are implemented in TopologyAnalyser and will be available in version 5.1.