Re: [Cdk-user] molecular descriptors - ChiPathDescriptor and MDEDescriptor

[Rajarshi G. <rg...@in...>]

On Oct 1, 2007, at 11:06 AM, Robert Stones wrote:

> Hi
>
> Are you sure ChiPathDescriptor VP-4 and VP-6 are the same as VP4  
> and VP6.
>
> I calculated these for phenol and the values do not correlate with  
> other software (my colleague uses) for calculating molecular  
> descriptors.
>
> c1ccccc1O
>
> But in CDK
> MDE-34 CDK value 0.0
> MDE-44 CDK value 0.0

I don't have the ref for MDE right now, but of the top of my head  
MDE-44 is the value of MDE between all pairs of quarternary carbons.  
Phenol does not have any quarternary carbons, so it's value should be 0.

How does your local code get a non-zero value? More importantly if  
your local code reports MDE-34 as 0, how can it report MDE-44 as non- 
zero?

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Rajarshi Guha  <rg...@in...>
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