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rings !
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Ismail

Joined: 11 Jan 2005
Posts: 26

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Link to postPosted: Tue Oct 16, 2007 11:38 amPost subject: rings ! Reply with quote

Hello,

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,

ISI
Gyorgy
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Joined: 21 May 2004
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Link to postPosted: Wed Oct 17, 2007 12:00 pmPost subject: Reply with quote

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.


Last edited by Gyorgy on Wed Oct 17, 2007 4:01 pm; edited 1 time in total
Ismail

Joined: 11 Jan 2005
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Link to postPosted: Wed Oct 17, 2007 1:19 pmPost subject: Reply with quote

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?

Regards,

ISI
Miklos
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Joined: 21 May 2004
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Link to postPosted: Wed Oct 17, 2007 1:21 pmPost subject: Reply with quote

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...


Regards,
Miklos


Last edited by Miklos on Wed Oct 17, 2007 1:38 pm; edited 1 time in total
Ismail

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Link to postPosted: Wed Oct 17, 2007 1:34 pmPost subject: Reply with quote

I meant implementing a function ... :-)

ISI
Gyorgy
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Link to postPosted: Wed Jan 16, 2008 9:47 amPost subject: Reply with quote

We will implement this function in the next release.
Gyorgy
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Link to postPosted: Fri Apr 04, 2008 8:52 pmPost subject: Reply with quote

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