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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