I'll try and have a look this weekend, I must confess it's not entirely
clear to me what it's meant to do (i.e. what is correct behavior) - what
you've described doesn't sound intuitive.
J
Regards,
John W May
john.wilkinson...@gmail.com
On 11 February 2016 at 09:29, 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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