fragment complexity descriptor

Community Extensions
1

Hi,

I was wondering how' fragment complexity' is calculated by the CDK node?

Thanks,

Natasja

 
2

Hi Natasja,

the fragment complexity is defined as: 

  • C=|B^2-A^2+A|+(H/100)
  • C = complexity,
  • A = number of non-hydrogen atoms,
  • B = number of bonds,
  • H = number of heteroatoms

Cheers,

Stephan

3

Hi Stephan,

 

Apologies for the thread necro, but just to clarify the Fragment Complexity is from this documentation page:

http://pele.farmbio.uu.se/nightly/api/org/openscience/cdk/qsar/descriptors/molecular/FragmentComplexityDescriptor.html

 

with this article title as the reference?

"A family of ring system-based structural fragments for use in structure-activity studies: database mining and recursive partitioning"

 

Ed.

 

 

Ed.

4

Hi Ed,

yes, I took the definition from CDK's JavaDoc.

Cheers,

Stephan

5

Ok, thank you :)

6

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