Posted: Tue Oct 16, 2007 11:38 amPost subject: rings !
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.
Gyorgy ChemAxon personnel
Joined: 21 May 2004
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...
Last edited by Miklos on Wed Oct 17, 2007 1:38 pm; edited 1 time in total
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