Hi,
When this has been done, now comes the crucial yet the most significant of
> tasks that I need to design. I wish to break down the identified functional
> groups into sub-categories based on UNIFAC model. This involves the
> identification of Alkyl groups that are mainly classified into four types:
> CHn - Plain Alkyl
> CHn - Alkyl in alcohols
> CHn - Alkyl in hydrophobic tails of Alcohols
> CHn – Alkyl with OH group
>
>
I think it should be possible to simply use smarts to identify and classify
these types of alkyl groups (or any other group), isn'it? Would that meet
your needs?
Regards,
Pascal
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