Could you provide an example where issues 2 & 3 show up?
The descriptor is meant to compute the length of the longest aliphatic
chain in a molecule
On Thu, Feb 11, 2016 at 4:29 AM, Giovanni Cincilla <gcinci...@gmail.com>
wrote:
> Dear all,
> I use CDK mainly through KNIME and I found some supposed inconsistencies
> using the LargestChainDescriptor. I originally posted my doubt in KNIME-CDK
> forum where I also provided examples:
>
>
> https://tech.knime.org/forum/cdk/cdk-largest-chain-descriptor-inconsistencies#comment-41502
>
> I'm not sure about the purpose of such descriptor. Essentially my doubts
> are the following:
>
> 1. The LargestChainDescriptor count atoms that belong to aliphatic
> rings. Is that correct or it is a bug? The word "chain" in my opinion can
> seems opposed to the word "ring".
> 2. In some cases terminal atoms seems not to be counted as part of the
> largest chain, while in other cases they are.
> 3. In some cases iso terminal groups are counted as 2 while in other
> cases are counted as 3
> 4. Atoms between rings in some case to be correctly counted, while in
> other cases they are not
>
> Please, can anybody provide some clarification about these issues?
> Thanks,
> Gio
>
>
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--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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