rings !

User 204415f4a4

16-10-2007 10:38:04


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.

Best regards,


ChemAxon d76e6e95eb

17-10-2007 11:00:19

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.

User 204415f4a4

17-10-2007 12:19:00

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?



ChemAxon efa1591b5a

17-10-2007 12:21:09

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...



User 204415f4a4

17-10-2007 12:34:55

I meant implementing a function ... :-)


ChemAxon d76e6e95eb

16-01-2008 08:47:01

We will implement this function in the next release.

ChemAxon d76e6e95eb

04-04-2008 19:52:33

The new ringSystemCount, largestRingSystemSize and largestRingSystemSize functions are implemented in TopologyAnalyser and will be available in version 5.1.